1,2-bis(bromomethyl)-4,5-dichlorobenzene;[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;[4,5-dichloro-2-(hydroxymethyl)phenyl]methanol;dichloromethane;ethanol;thiourea;tribromophosphane;dihydrobromide

C30H40Br7Cl8N6O3PS3 — CID 158432737

IUPAC1,2-bis(bromomethyl)-4,5-dichlorobenzene;[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;[4,5-dichloro-2-(hydroxymethyl)phenyl]methanol;dichloromethane;ethanol;thiourea;tribromophosphane;dihydrobromide
SMILESBr.Br.BrP(Br)Br.CCO.ClCCl.Clc1cc(CBr)c(CBr)cc1Cl.NC(N)=S.OCc1cc(Cl)c(Cl)cc1CO.[H]/N=C(\N)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/[H]
InChIInChI=1S/C10H12Cl2N4S2.C8H6Br2Cl2.C8H8Cl2O2.C2H6O.CH2Cl2.CH4N2S.Br3P.2BrH/c11-7-1-5(3-17-9(13)14)6(2-8(7)12)4-18-10(15)16;9-3-5-1-7(11)8(12)2-6(5)4-10;9-7-1-5(3-11)6(4-12)2-8(7)10;1-2-3;2-1-3;2-1(3)4;1-4(2)3;;/h1-2H,3-4H2,(H3,13,14)(H3,15,16);1-2H,3-4H2;1-2,11-12H,3-4H2;3H,2H2,1H3;1H2;(H4,2,3,4);;2*1H
InChIKeyZWWODLMDQCXLEJ-UHFFFAOYSA-N
MW1502.82 g/mol
LogP15.17
Rot. Bonds8

About 1,2-bis(bromomethyl)-4,5-dichlorobenzene;[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;[4,5-dichloro-2-(hydroxymethyl)phenyl]methanol;dichloromethane;ethanol;thiourea;tribromophosphane;dihydrobromide

1,2-bis(bromomethyl)-4,5-dichlorobenzene;[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;[4,5-dichloro-2-(hydroxymethyl)phenyl]methanol;dichloromethane;ethanol;thiourea;tribromophosphane;dihydrobromide (PubChem CID 158432737) has the molecular formula C30H40Br7Cl8N6O3PS3 and a molecular weight of 1502.82 g/mol. Its IUPAC name is 1,2-bis(bromomethyl)-4,5-dichlorobenzene;[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;[4,5-dichloro-2-(hydroxymethyl)phenyl]methanol;dichloromethane;ethanol;thiourea;tribromophosphane;dihydrobromide.

Molecular Properties

Compound Name1,2-bis(bromomethyl)-4,5-dichlorobenzene;[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;[4,5-dichloro-2-(hydroxymethyl)phenyl]methanol;dichloromethane;ethanol;thiourea;tribromophosphane;dihydrobromide
PubChem CID158432737
Molecular FormulaC30H40Br7Cl8N6O3PS3
Molecular Weight1502.82 g/mol
Exact Mass1491.39
IUPAC Name1,2-bis(bromomethyl)-4,5-dichlorobenzene;[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;[4,5-dichloro-2-(hydroxymethyl)phenyl]methanol;dichloromethane;ethanol;thiourea;tribromophosphane;dihydrobromide
SMILESBr.Br.BrP(Br)Br.CCO.ClCCl.Clc1cc(CBr)c(CBr)cc1Cl.NC(N)=S.OCc1cc(Cl)c(Cl)cc1CO.[H]/N=C(\N)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/[H]
InChIInChI=1S/C10H12Cl2N4S2.C8H6Br2Cl2.C8H8Cl2O2.C2H6O.CH2Cl2.CH4N2S.Br3P.2BrH/c11-7-1-5(3-17-9(13)14)6(2-8(7)12)4-18-10(15)16;9-3-5-1-7(11)8(12)2-6(5)4-10;9-7-1-5(3-11)6(4-12)2-8(7)10;1-2-3;2-1-3;2-1(3)4;1-4(2)3;;/h1-2H,3-4H2,(H3,13,14)(H3,15,16);1-2H,3-4H2;1-2,11-12H,3-4H2;3H,2H2,1H3;1H2;(H4,2,3,4);;2*1H
InChIKeyZWWODLMDQCXLEJ-UHFFFAOYSA-N
XLogP15.17
TPSA212.47 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001502.82
LogP ≤ 515.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1,2-bis(bromomethyl)-4,5-dichlorobenzene;[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;[4,5-dichloro-2-(hydroxymethyl)phenyl]methanol;dichloromethane;ethanol;thiourea;tribromophosphane;dihydrobromide with MolForge

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Related Compounds

[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate
CID 142560644
lithium;alumane;1,2-bis(bromomethyl)-4-methylbenzene;[2-(carbamimidoylsulfanylmethyl)-4-methylphenyl]methyl carbamimidothioate;dichloromethane;ethanol;hydride;[2-(hydroxymethyl)-4-methylphenyl]methanol;5-methyl-2-benzofuran-1,3-dione;oxolane;thiourea;tribromophosphane;dihydrobromide
CID 159210222
lithium;alumane;3,4-bis(bromomethyl)thiophene;[4-(carbamimidoylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate;dichloromethane;ethanol;hydride;[4-(hydroxymethyl)thiophen-3-yl]methanol;oxolane;thiophene-3,4-dicarboxylic acid;thiourea;tribromophosphane;dihydrobromide
CID 160647680
CID 161101855
CID 161101855
1-[2-(bromomethyl)phenyl]-4-cyclohexylbutan-2-one;4-cyclohexyl-1-[2-(hydroxymethyl)phenyl]butan-2-one;[2-(4-cyclohexyl-2-oxobutyl)phenyl]methyl carbamimidothioate;dichloromethane;1,4-dihydroisochromen-3-one;ethanol;oxolane;phenylmethanamine;thiourea;tribromophosphane;hydrobromide
CID 161003244
(2,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride
CID 12526767
(2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360621
(2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360623
(4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate
CID 102670703
diethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide
CID 67545365
1-bromo-3-(bromomethyl)benzene;(3-bromophenyl)methanol;bis((3-bromophenyl)methyl carbamimidothioate);dihydrobromide
CID 158566563
[8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane
CID 90691481

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(bromomethyl)-4,5-dichlorobenzene;[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;[4,5-dichloro-2-(hydroxymethyl)phenyl]methanol;dichloromethane;ethanol;thiourea;tribromophosphane;dihydrobromide?
The IUPAC name of 1,2-bis(bromomethyl)-4,5-dichlorobenzene;[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;[4,5-dichloro-2-(hydroxymethyl)phenyl]methanol;dichloromethane;ethanol;thiourea;tribromophosphane;dihydrobromide (CID 158432737) is 1,2-bis(bromomethyl)-4,5-dichlorobenzene;[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;[4,5-dichloro-2-(hydroxymethyl)phenyl]methanol;dichloromethane;ethanol;thiourea;tribromophosphane;dihydrobromide.
What is the SMILES notation for 1,2-bis(bromomethyl)-4,5-dichlorobenzene;[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;[4,5-dichloro-2-(hydroxymethyl)phenyl]methanol;dichloromethane;ethanol;thiourea;tribromophosphane;dihydrobromide?
The canonical SMILES for 1,2-bis(bromomethyl)-4,5-dichlorobenzene;[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;[4,5-dichloro-2-(hydroxymethyl)phenyl]methanol;dichloromethane;ethanol;thiourea;tribromophosphane;dihydrobromide is Br.Br.BrP(Br)Br.CCO.ClCCl.Clc1cc(CBr)c(CBr)cc1Cl.NC(N)=S.OCc1cc(Cl)c(Cl)cc1CO.[H]/N=C(\N)SCc1cc(Cl)c(Cl)cc1CS/C(N)=N/[H].
What is the InChIKey of 1,2-bis(bromomethyl)-4,5-dichlorobenzene;[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;[4,5-dichloro-2-(hydroxymethyl)phenyl]methanol;dichloromethane;ethanol;thiourea;tribromophosphane;dihydrobromide?
The InChIKey is ZWWODLMDQCXLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N4S2.C8H6Br2Cl2.C8H8Cl2O2.C2H6O.CH2Cl2.CH4N2S.Br3P.2BrH/c11-7-1-5(3-17-9(13)14)6(2-8(7)12)4-18-10(15)16;9-3-5-1-7(11)8(12)2-6(5)4-10;9-7-1-5(3-11)6(4-12)2-8(7)10;1-2-3;2-1-3;2-1(3)4;1-4(2)3;;/h1-2H,3-4H2,(H3,13,14)(H3,15,16);1-2H,3-4H2;1-2,11-12H,3-4H2;3H,2H2,1H3;1H2;(H4,2,3,4);;2*1H.
What are the key properties of 1,2-bis(bromomethyl)-4,5-dichlorobenzene;[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;[4,5-dichloro-2-(hydroxymethyl)phenyl]methanol;dichloromethane;ethanol;thiourea;tribromophosphane;dihydrobromide?
1,2-bis(bromomethyl)-4,5-dichlorobenzene;[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;[4,5-dichloro-2-(hydroxymethyl)phenyl]methanol;dichloromethane;ethanol;thiourea;tribromophosphane;dihydrobromide has a molecular weight of 1502.82 g/mol, XLogP of 15.17, 8 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(bromomethyl)-4,5-dichlorobenzene;[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;[4,5-dichloro-2-(hydroxymethyl)phenyl]methanol;dichloromethane;ethanol;thiourea;tribromophosphane;dihydrobromide is sourced from PubChem (CID 158432737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).