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

C34H56AlBr7Cl2LiN6O8PS7 — CID 160647680

IUPAClithium;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
SMILESBr.Br.BrCc1cscc1CBr.BrP(Br)Br.C1CCOC1.CCO.ClCCl.NC(N)=S.O=C(O)c1cscc1C(=O)O.OCc1cscc1CO.[AlH3].[H-].[H]/N=C(\N)SCc1cscc1CS/C(N)=N/[H].[Li+]
InChIInChI=1S/C8H12N4S3.C6H6Br2S.C6H4O4S.C6H8O2S.C4H8O.C2H6O.CH2Cl2.CH4N2S.Al.Br3P.2BrH.Li.4H/c9-7(10)14-3-5-1-13-2-6(5)4-15-8(11)12;7-1-5-3-9-4-6(5)2-8;7-5(8)3-1-11-2-4(3)6(9)10;7-1-5-3-9-4-6(5)2-8;1-2-4-5-3-1;1-2-3;2-1-3;2-1(3)4;;1-4(2)3;;;;;;;/h1-2H,3-4H2,(H3,9,10)(H3,11,12);3-4H,1-2H2;1-2H,(H,7,8)(H,9,10);3-4,7-8H,1-2H2;1-4H2;3H,2H2,1H3;1H2;(H4,2,3,4);;;2*1H;;;;;/q;;;;;;;;;;;;+1;;;;-1
InChIKeyWIPZJPPNJAIHQG-UHFFFAOYSA-N
MW1596.46 g/mol
LogP9.31
Rot. Bonds10

About 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

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 (PubChem CID 160647680) has the molecular formula C34H56AlBr7Cl2LiN6O8PS7 and a molecular weight of 1596.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;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
PubChem CID160647680
Molecular FormulaC34H56AlBr7Cl2LiN6O8PS7
Molecular Weight1596.46 g/mol
Exact Mass1587.56
IUPAC Namelithium;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
SMILESBr.Br.BrCc1cscc1CBr.BrP(Br)Br.C1CCOC1.CCO.ClCCl.NC(N)=S.O=C(O)c1cscc1C(=O)O.OCc1cscc1CO.[AlH3].[H-].[H]/N=C(\N)SCc1cscc1CS/C(N)=N/[H].[Li+]
InChIInChI=1S/C8H12N4S3.C6H6Br2S.C6H4O4S.C6H8O2S.C4H8O.C2H6O.CH2Cl2.CH4N2S.Al.Br3P.2BrH.Li.4H/c9-7(10)14-3-5-1-13-2-6(5)4-15-8(11)12;7-1-5-3-9-4-6(5)2-8;7-5(8)3-1-11-2-4(3)6(9)10;7-1-5-3-9-4-6(5)2-8;1-2-4-5-3-1;1-2-3;2-1-3;2-1(3)4;;1-4(2)3;;;;;;;/h1-2H,3-4H2,(H3,9,10)(H3,11,12);3-4H,1-2H2;1-2H,(H,7,8)(H,9,10);3-4,7-8H,1-2H2;1-4H2;3H,2H2,1H3;1H2;(H4,2,3,4);;;2*1H;;;;;/q;;;;;;;;;;;;+1;;;;-1
InChIKeyWIPZJPPNJAIHQG-UHFFFAOYSA-N
XLogP9.31
TPSA296.30 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001596.46
LogP ≤ 59.31
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Br.Br.BrCc1cscc1CBr.BrP(Br)Br.C1CCOC1.CCO.ClCCl.NC(N)=S.O=C(O)c1cscc1C(=O)O.OCc1cscc1CO.[AlH3].[H-].[H]/N=C(\N)SCc1cscc1CS/C(N)=N/[H].[Li+].
What is the InChIKey of 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?
The InChIKey is WIPZJPPNJAIHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S3.C6H6Br2S.C6H4O4S.C6H8O2S.C4H8O.C2H6O.CH2Cl2.CH4N2S.Al.Br3P.2BrH.Li.4H/c9-7(10)14-3-5-1-13-2-6(5)4-15-8(11)12;7-1-5-3-9-4-6(5)2-8;7-5(8)3-1-11-2-4(3)6(9)10;7-1-5-3-9-4-6(5)2-8;1-2-4-5-3-1;1-2-3;2-1-3;2-1(3)4;;1-4(2)3;;;;;;;/h1-2H,3-4H2,(H3,9,10)(H3,11,12);3-4H,1-2H2;1-2H,(H,7,8)(H,9,10);3-4,7-8H,1-2H2;1-4H2;3H,2H2,1H3;1H2;(H4,2,3,4);;;2*1H;;;;;/q;;;;;;;;;;;;+1;;;;-1.
What are the key properties of 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?
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 has a molecular weight of 1596.46 g/mol, XLogP of 9.31, 10 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160647680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).