3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzenecarbothioamide

C18H17N3S — CID 39148095

IUPAC3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(Cn2c(C3CC3)nc3ccccc32)c1
InChIInChI=1S/C18H17N3S/c19-17(22)14-5-3-4-12(10-14)11-21-16-7-2-1-6-15(16)20-18(21)13-8-9-13/h1-7,10,13H,8-9,11H2,(H2,19,22)
InChIKeyNNTWVTOBRXPGGK-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.60
Rot. Bonds4

About 3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzenecarbothioamide

3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzenecarbothioamide (PubChem CID 39148095) has the molecular formula C18H17N3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzenecarbothioamide
PubChem CID39148095
Molecular FormulaC18H17N3S
Molecular Weight307.42 g/mol
Exact Mass307.11
IUPAC Name3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(Cn2c(C3CC3)nc3ccccc32)c1
InChIInChI=1S/C18H17N3S/c19-17(22)14-5-3-4-12(10-14)11-21-16-7-2-1-6-15(16)20-18(21)13-8-9-13/h1-7,10,13H,8-9,11H2,(H2,19,22)
InChIKeyNNTWVTOBRXPGGK-UHFFFAOYSA-N
XLogP3.60
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzenecarbothioamide (CID 39148095) is 3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzenecarbothioamide is NC(=S)c1cccc(Cn2c(C3CC3)nc3ccccc32)c1.
What is the InChIKey of 3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzenecarbothioamide?
The InChIKey is NNTWVTOBRXPGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3S/c19-17(22)14-5-3-4-12(10-14)11-21-16-7-2-1-6-15(16)20-18(21)13-8-9-13/h1-7,10,13H,8-9,11H2,(H2,19,22).
What are the key properties of 3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzenecarbothioamide?
3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzenecarbothioamide has a molecular weight of 307.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 39148095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).