N-(4-methoxy-1H-benzimidazol-2-yl)imidazole-1-carbothioamide

C12H11N5OS — CID 170607455

IUPACN-(4-methoxy-1H-benzimidazol-2-yl)imidazole-1-carbothioamide
SMILESCOc1cccc2[nH]c(NC(=S)n3ccnc3)nc12
InChIInChI=1S/C12H11N5OS/c1-18-9-4-2-3-8-10(9)15-11(14-8)16-12(19)17-6-5-13-7-17/h2-7H,1H3,(H2,14,15,16,19)
InChIKeyZSWGOWJZKLKAEU-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.01
Rot. Bonds2

About N-(4-methoxy-1H-benzimidazol-2-yl)imidazole-1-carbothioamide

N-(4-methoxy-1H-benzimidazol-2-yl)imidazole-1-carbothioamide (PubChem CID 170607455) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is N-(4-methoxy-1H-benzimidazol-2-yl)imidazole-1-carbothioamide.

Molecular Properties

Compound NameN-(4-methoxy-1H-benzimidazol-2-yl)imidazole-1-carbothioamide
PubChem CID170607455
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC NameN-(4-methoxy-1H-benzimidazol-2-yl)imidazole-1-carbothioamide
SMILESCOc1cccc2[nH]c(NC(=S)n3ccnc3)nc12
InChIInChI=1S/C12H11N5OS/c1-18-9-4-2-3-8-10(9)15-11(14-8)16-12(19)17-6-5-13-7-17/h2-7H,1H3,(H2,14,15,16,19)
InChIKeyZSWGOWJZKLKAEU-UHFFFAOYSA-N
XLogP2.01
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-(4-methoxy-1H-benzimidazol-2-yl)imidazole-1-carbothioamide?
The IUPAC name of N-(4-methoxy-1H-benzimidazol-2-yl)imidazole-1-carbothioamide (CID 170607455) is N-(4-methoxy-1H-benzimidazol-2-yl)imidazole-1-carbothioamide.
What is the SMILES notation for N-(4-methoxy-1H-benzimidazol-2-yl)imidazole-1-carbothioamide?
The canonical SMILES for N-(4-methoxy-1H-benzimidazol-2-yl)imidazole-1-carbothioamide is COc1cccc2[nH]c(NC(=S)n3ccnc3)nc12.
What is the InChIKey of N-(4-methoxy-1H-benzimidazol-2-yl)imidazole-1-carbothioamide?
The InChIKey is ZSWGOWJZKLKAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c1-18-9-4-2-3-8-10(9)15-11(14-8)16-12(19)17-6-5-13-7-17/h2-7H,1H3,(H2,14,15,16,19).
What are the key properties of N-(4-methoxy-1H-benzimidazol-2-yl)imidazole-1-carbothioamide?
N-(4-methoxy-1H-benzimidazol-2-yl)imidazole-1-carbothioamide has a molecular weight of 273.32 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-1H-benzimidazol-2-yl)imidazole-1-carbothioamide is sourced from PubChem (CID 170607455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).