3-[3-[benzyl(methyl)amino]propyl]-5,6-dichloro-1H-benzimidazole-2-thione

C18H19Cl2N3S — CID 113254458

IUPAC3-[3-[benzyl(methyl)amino]propyl]-5,6-dichloro-1H-benzimidazole-2-thione
SMILESCN(CCCn1c(=S)[nH]c2cc(Cl)c(Cl)cc21)Cc1ccccc1
InChIInChI=1S/C18H19Cl2N3S/c1-22(12-13-6-3-2-4-7-13)8-5-9-23-17-11-15(20)14(19)10-16(17)21-18(23)24/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,21,24)
InChIKeyAVFYCHRMSOEBHS-UHFFFAOYSA-N
MW380.34 g/mol
LogP5.53
Rot. Bonds6

About 3-[3-[benzyl(methyl)amino]propyl]-5,6-dichloro-1H-benzimidazole-2-thione

3-[3-[benzyl(methyl)amino]propyl]-5,6-dichloro-1H-benzimidazole-2-thione (PubChem CID 113254458) has the molecular formula C18H19Cl2N3S and a molecular weight of 380.34 g/mol. Its IUPAC name is 3-[3-[benzyl(methyl)amino]propyl]-5,6-dichloro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[3-[benzyl(methyl)amino]propyl]-5,6-dichloro-1H-benzimidazole-2-thione
PubChem CID113254458
Molecular FormulaC18H19Cl2N3S
Molecular Weight380.34 g/mol
Exact Mass379.07
IUPAC Name3-[3-[benzyl(methyl)amino]propyl]-5,6-dichloro-1H-benzimidazole-2-thione
SMILESCN(CCCn1c(=S)[nH]c2cc(Cl)c(Cl)cc21)Cc1ccccc1
InChIInChI=1S/C18H19Cl2N3S/c1-22(12-13-6-3-2-4-7-13)8-5-9-23-17-11-15(20)14(19)10-16(17)21-18(23)24/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,21,24)
InChIKeyAVFYCHRMSOEBHS-UHFFFAOYSA-N
XLogP5.53
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.34
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Sr-17018
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5-chloro-1-ethyl-1H-benzimidazole-2-thiol
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5,6-Dichloro-1-methyl-1,3-dihydro-2H-benzimidazole-2-thione
CID 3414285
5-chloro-1-propyl-1H-1,3-benzodiazole-2-thiol
CID 4868379
5-chloro-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazole-2-thione
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CID 130431384
5-chloro-1-isopropyl-1H-benzo[d]imidazole-2-thiol
CID 2735746
N-(1-benzyl-4-piperidinyl)-N'-(3,4-dichlorophenyl)thiourea
CID 1295053
TIBO, 8Cl-6-DMA Thione deriv.
CID 3001350
7-Chloro-9-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
CID 3001356
5-chloro-3-[(3,5-dimethylphenyl)methyl]-1H-benzimidazol-2-one
CID 16728447

Frequently Asked Questions

What is the IUPAC name of 3-[3-[benzyl(methyl)amino]propyl]-5,6-dichloro-1H-benzimidazole-2-thione?
The IUPAC name of 3-[3-[benzyl(methyl)amino]propyl]-5,6-dichloro-1H-benzimidazole-2-thione (CID 113254458) is 3-[3-[benzyl(methyl)amino]propyl]-5,6-dichloro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[3-[benzyl(methyl)amino]propyl]-5,6-dichloro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[3-[benzyl(methyl)amino]propyl]-5,6-dichloro-1H-benzimidazole-2-thione is CN(CCCn1c(=S)[nH]c2cc(Cl)c(Cl)cc21)Cc1ccccc1.
What is the InChIKey of 3-[3-[benzyl(methyl)amino]propyl]-5,6-dichloro-1H-benzimidazole-2-thione?
The InChIKey is AVFYCHRMSOEBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3S/c1-22(12-13-6-3-2-4-7-13)8-5-9-23-17-11-15(20)14(19)10-16(17)21-18(23)24/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,21,24).
What are the key properties of 3-[3-[benzyl(methyl)amino]propyl]-5,6-dichloro-1H-benzimidazole-2-thione?
3-[3-[benzyl(methyl)amino]propyl]-5,6-dichloro-1H-benzimidazole-2-thione has a molecular weight of 380.34 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[benzyl(methyl)amino]propyl]-5,6-dichloro-1H-benzimidazole-2-thione is sourced from PubChem (CID 113254458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).