(2-aminophenyl)-(1H-benzimidazol-2-yl)methanethione

C14H11N3S — CID 140988947

IUPAC(2-aminophenyl)-(1H-benzimidazol-2-yl)methanethione
SMILESNc1ccccc1C(=S)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H11N3S/c15-10-6-2-1-5-9(10)13(18)14-16-11-7-3-4-8-12(11)17-14/h1-8H,15H2,(H,16,17)
InChIKeyLKHXZNROBRPUEE-UHFFFAOYSA-N
MW253.33 g/mol
LogP2.91
Rot. Bonds2

About (2-aminophenyl)-(1H-benzimidazol-2-yl)methanethione

(2-aminophenyl)-(1H-benzimidazol-2-yl)methanethione (PubChem CID 140988947) has the molecular formula C14H11N3S and a molecular weight of 253.33 g/mol. Its IUPAC name is (2-aminophenyl)-(1H-benzimidazol-2-yl)methanethione.

Molecular Properties

Compound Name(2-aminophenyl)-(1H-benzimidazol-2-yl)methanethione
PubChem CID140988947
Molecular FormulaC14H11N3S
Molecular Weight253.33 g/mol
Exact Mass253.07
IUPAC Name(2-aminophenyl)-(1H-benzimidazol-2-yl)methanethione
SMILESNc1ccccc1C(=S)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H11N3S/c15-10-6-2-1-5-9(10)13(18)14-16-11-7-3-4-8-12(11)17-14/h1-8H,15H2,(H,16,17)
InChIKeyLKHXZNROBRPUEE-UHFFFAOYSA-N
XLogP2.91
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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bis(1H-benzimidazol-2-yl)methanol
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[4-(1H-benzimidazole-2-carbonyl)phenyl]-(1H-benzimidazol-2-yl)methanone
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zinc;2-aminobenzoate;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;perchlorate
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2-[(2Z)-4-chlorohexa-2,4-dien-3-yl]-1H-benzimidazole
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CID 133057606

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-(1H-benzimidazol-2-yl)methanethione?
The IUPAC name of (2-aminophenyl)-(1H-benzimidazol-2-yl)methanethione (CID 140988947) is (2-aminophenyl)-(1H-benzimidazol-2-yl)methanethione.
What is the SMILES notation for (2-aminophenyl)-(1H-benzimidazol-2-yl)methanethione?
The canonical SMILES for (2-aminophenyl)-(1H-benzimidazol-2-yl)methanethione is Nc1ccccc1C(=S)c1nc2ccccc2[nH]1.
What is the InChIKey of (2-aminophenyl)-(1H-benzimidazol-2-yl)methanethione?
The InChIKey is LKHXZNROBRPUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3S/c15-10-6-2-1-5-9(10)13(18)14-16-11-7-3-4-8-12(11)17-14/h1-8H,15H2,(H,16,17).
What are the key properties of (2-aminophenyl)-(1H-benzimidazol-2-yl)methanethione?
(2-aminophenyl)-(1H-benzimidazol-2-yl)methanethione has a molecular weight of 253.33 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-(1H-benzimidazol-2-yl)methanethione is sourced from PubChem (CID 140988947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).