1,3-bis[(dibenzylamino)methyl]benzimidazole-2-thione

C37H36N4S — CID 130366702

IUPAC1,3-bis[(dibenzylamino)methyl]benzimidazole-2-thione
SMILESS=c1n(CN(Cc2ccccc2)Cc2ccccc2)c2ccccc2n1CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H36N4S/c42-37-40(29-38(25-31-15-5-1-6-16-31)26-32-17-7-2-8-18-32)35-23-13-14-24-36(35)41(37)30-39(27-33-19-9-3-10-20-33)28-34-21-11-4-12-22-34/h1-24H,25-30H2
InChIKeyBDNYDLSZTHDZGH-UHFFFAOYSA-N
MW568.79 g/mol
LogP8.49
Rot. Bonds12

About 1,3-bis[(dibenzylamino)methyl]benzimidazole-2-thione

1,3-bis[(dibenzylamino)methyl]benzimidazole-2-thione (PubChem CID 130366702) has the molecular formula C37H36N4S and a molecular weight of 568.79 g/mol. Its IUPAC name is 1,3-bis[(dibenzylamino)methyl]benzimidazole-2-thione.

Molecular Properties

Compound Name1,3-bis[(dibenzylamino)methyl]benzimidazole-2-thione
PubChem CID130366702
Molecular FormulaC37H36N4S
Molecular Weight568.79 g/mol
Exact Mass568.27
IUPAC Name1,3-bis[(dibenzylamino)methyl]benzimidazole-2-thione
SMILESS=c1n(CN(Cc2ccccc2)Cc2ccccc2)c2ccccc2n1CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H36N4S/c42-37-40(29-38(25-31-15-5-1-6-16-31)26-32-17-7-2-8-18-32)35-23-13-14-24-36(35)41(37)30-39(27-33-19-9-3-10-20-33)28-34-21-11-4-12-22-34/h1-24H,25-30H2
InChIKeyBDNYDLSZTHDZGH-UHFFFAOYSA-N
XLogP8.49
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.79
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(dimethylamino)ethyl-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]amino]methyl]benzonitrile
CID 56503478
benzene;N,N-dimethyl-1-phenylmethanamine;ethane
CID 90785154
2-[(dibenzylamino)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinoline-4-carbaldehyde
CID 14905363
CID 11141647
CID 11141647
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine
CID 5928
N,N,N',N'-tetrabenzylpentane-1,5-diamine
CID 134925977
1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione
CID 29429707
N,N-dimethyl-1-phenylmethanamine;phosphane
CID 174524909
N,N-dimethyl-1-phenylmethanamine;hydrobromide
CID 71398520
N,N-dimethyl-1-phenylmethanamine;tetrahydrochloride
CID 172854351
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 2777881
N-benzyl-N-ethylethanamine;ethene
CID 174895763

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(dibenzylamino)methyl]benzimidazole-2-thione?
The IUPAC name of 1,3-bis[(dibenzylamino)methyl]benzimidazole-2-thione (CID 130366702) is 1,3-bis[(dibenzylamino)methyl]benzimidazole-2-thione.
What is the SMILES notation for 1,3-bis[(dibenzylamino)methyl]benzimidazole-2-thione?
The canonical SMILES for 1,3-bis[(dibenzylamino)methyl]benzimidazole-2-thione is S=c1n(CN(Cc2ccccc2)Cc2ccccc2)c2ccccc2n1CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1,3-bis[(dibenzylamino)methyl]benzimidazole-2-thione?
The InChIKey is BDNYDLSZTHDZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4S/c42-37-40(29-38(25-31-15-5-1-6-16-31)26-32-17-7-2-8-18-32)35-23-13-14-24-36(35)41(37)30-39(27-33-19-9-3-10-20-33)28-34-21-11-4-12-22-34/h1-24H,25-30H2.
What are the key properties of 1,3-bis[(dibenzylamino)methyl]benzimidazole-2-thione?
1,3-bis[(dibenzylamino)methyl]benzimidazole-2-thione has a molecular weight of 568.79 g/mol, XLogP of 8.49, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(dibenzylamino)methyl]benzimidazole-2-thione is sourced from PubChem (CID 130366702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).