1,2-bis(bromomethyl)benzene;S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;(3-chloro-4-fluorophenyl)thiourea;ethanol;hydrobromide

C33H36Br3Cl2F2N5O2S3 — CID 159399893

IUPAC1,2-bis(bromomethyl)benzene;S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;(3-chloro-4-fluorophenyl)thiourea;ethanol;hydrobromide
SMILESBr.BrCc1ccccc1CBr.CCO.NC(=O)SCc1ccccc1CS/C(N)=N/c1ccc(F)c(Cl)c1.NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H15ClFN3OS2.C8H8Br2.C7H6ClFN2S.C2H6O.BrH/c17-13-7-12(5-6-14(13)18)21-15(19)23-8-10-3-1-2-4-11(10)9-24-16(20)22;9-5-7-3-1-2-4-8(7)6-10;8-5-3-4(11-7(10)12)1-2-6(5)9;1-2-3;/h1-7H,8-9H2,(H2,19,21)(H2,20,22);1-4H,5-6H2;1-3H,(H3,10,11,12);3H,2H2,1H3;1H
InChIKeyJZLMBUARVQLIAG-UHFFFAOYSA-N
MW979.50 g/mol
LogP10.86
Rot. Bonds8

About 1,2-bis(bromomethyl)benzene;S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;(3-chloro-4-fluorophenyl)thiourea;ethanol;hydrobromide

1,2-bis(bromomethyl)benzene;S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;(3-chloro-4-fluorophenyl)thiourea;ethanol;hydrobromide (PubChem CID 159399893) has the molecular formula C33H36Br3Cl2F2N5O2S3 and a molecular weight of 979.50 g/mol. Its IUPAC name is 1,2-bis(bromomethyl)benzene;S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;(3-chloro-4-fluorophenyl)thiourea;ethanol;hydrobromide.

Molecular Properties

Compound Name1,2-bis(bromomethyl)benzene;S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;(3-chloro-4-fluorophenyl)thiourea;ethanol;hydrobromide
PubChem CID159399893
Molecular FormulaC33H36Br3Cl2F2N5O2S3
Molecular Weight979.50 g/mol
Exact Mass974.89
IUPAC Name1,2-bis(bromomethyl)benzene;S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;(3-chloro-4-fluorophenyl)thiourea;ethanol;hydrobromide
SMILESBr.BrCc1ccccc1CBr.CCO.NC(=O)SCc1ccccc1CS/C(N)=N/c1ccc(F)c(Cl)c1.NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H15ClFN3OS2.C8H8Br2.C7H6ClFN2S.C2H6O.BrH/c17-13-7-12(5-6-14(13)18)21-15(19)23-8-10-3-1-2-4-11(10)9-24-16(20)22;9-5-7-3-1-2-4-8(7)6-10;8-5-3-4(11-7(10)12)1-2-6(5)9;1-2-3;/h1-7H,8-9H2,(H2,19,21)(H2,20,22);1-4H,5-6H2;1-3H,(H3,10,11,12);3H,2H2,1H3;1H
InChIKeyJZLMBUARVQLIAG-UHFFFAOYSA-N
XLogP10.86
TPSA139.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.50
LogP ≤ 510.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 1,2-bis(bromomethyl)benzene;S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;(3-chloro-4-fluorophenyl)thiourea;ethanol;hydrobromide with MolForge

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Related Compounds

S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide
CID 142560569
[2-(2-oxobutyl)phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;hydrobromide
CID 159573340
1-(3-chloro-4-fluorophenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 38156060
(2S)-2-bromo-N-(3-chloro-4-fluorophenyl)butanamide
CID 92864164
2-(2-amino-2-sulfanylideneethyl)sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
CID 82182310
N-(3-chloro-4-fluorophenyl)-2-phenylacetamide
CID 871803
1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea
CID 108991877
N-(3-chloro-4-fluorophenyl)-2-[ethyl-[2-(2-methoxyanilino)-2-oxoethyl]amino]acetamide
CID 9029512
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)propanamide
CID 9383728
1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 8749644
2-amino-N-(3-chloro-4-fluorophenyl)pentanamide
CID 43650208
1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100615226

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(bromomethyl)benzene;S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;(3-chloro-4-fluorophenyl)thiourea;ethanol;hydrobromide?
The IUPAC name of 1,2-bis(bromomethyl)benzene;S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;(3-chloro-4-fluorophenyl)thiourea;ethanol;hydrobromide (CID 159399893) is 1,2-bis(bromomethyl)benzene;S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;(3-chloro-4-fluorophenyl)thiourea;ethanol;hydrobromide.
What is the SMILES notation for 1,2-bis(bromomethyl)benzene;S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;(3-chloro-4-fluorophenyl)thiourea;ethanol;hydrobromide?
The canonical SMILES for 1,2-bis(bromomethyl)benzene;S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;(3-chloro-4-fluorophenyl)thiourea;ethanol;hydrobromide is Br.BrCc1ccccc1CBr.CCO.NC(=O)SCc1ccccc1CS/C(N)=N/c1ccc(F)c(Cl)c1.NC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1,2-bis(bromomethyl)benzene;S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;(3-chloro-4-fluorophenyl)thiourea;ethanol;hydrobromide?
The InChIKey is JZLMBUARVQLIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3OS2.C8H8Br2.C7H6ClFN2S.C2H6O.BrH/c17-13-7-12(5-6-14(13)18)21-15(19)23-8-10-3-1-2-4-11(10)9-24-16(20)22;9-5-7-3-1-2-4-8(7)6-10;8-5-3-4(11-7(10)12)1-2-6(5)9;1-2-3;/h1-7H,8-9H2,(H2,19,21)(H2,20,22);1-4H,5-6H2;1-3H,(H3,10,11,12);3H,2H2,1H3;1H.
What are the key properties of 1,2-bis(bromomethyl)benzene;S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;(3-chloro-4-fluorophenyl)thiourea;ethanol;hydrobromide?
1,2-bis(bromomethyl)benzene;S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;(3-chloro-4-fluorophenyl)thiourea;ethanol;hydrobromide has a molecular weight of 979.50 g/mol, XLogP of 10.86, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(bromomethyl)benzene;S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;(3-chloro-4-fluorophenyl)thiourea;ethanol;hydrobromide is sourced from PubChem (CID 159399893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).