(2-sulfanylidene-3H-benzimidazol-1-yl)urea

C8H8N4OS — CID 123996940

IUPAC(2-sulfanylidene-3H-benzimidazol-1-yl)urea
SMILESNC(=O)Nn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C8H8N4OS/c9-7(13)11-12-6-4-2-1-3-5(6)10-8(12)14/h1-4H,(H,10,14)(H3,9,11,13)
InChIKeyUUQKTYVUFOSJFY-UHFFFAOYSA-N
MW208.25 g/mol
LogP1.32
Rot. Bonds1

About (2-sulfanylidene-3H-benzimidazol-1-yl)urea

(2-sulfanylidene-3H-benzimidazol-1-yl)urea (PubChem CID 123996940) has the molecular formula C8H8N4OS and a molecular weight of 208.25 g/mol. Its IUPAC name is (2-sulfanylidene-3H-benzimidazol-1-yl)urea.

Molecular Properties

Compound Name(2-sulfanylidene-3H-benzimidazol-1-yl)urea
PubChem CID123996940
Molecular FormulaC8H8N4OS
Molecular Weight208.25 g/mol
Exact Mass208.04
IUPAC Name(2-sulfanylidene-3H-benzimidazol-1-yl)urea
SMILESNC(=O)Nn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C8H8N4OS/c9-7(13)11-12-6-4-2-1-3-5(6)10-8(12)14/h1-4H,(H,10,14)(H3,9,11,13)
InChIKeyUUQKTYVUFOSJFY-UHFFFAOYSA-N
XLogP1.32
TPSA75.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 3005403
tert-butyl N-(2-sulfanylidene-3H-benzimidazol-1-yl)carbamate
CID 23063525
methyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
CID 61499556
3-methyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)butanamide
CID 106346248
2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
CID 6920692
2-oxo-3H-benzimidazole-1-carboxamide;hydrochloride
CID 68841950
3-sulfanyl-1H-benzimidazole-2-thione
CID 141193397
3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid
CID 14453587
N-propyl-2-sulfanylidene-3H-benzimidazole-1-carboxamide
CID 117058622
zinc 3-methyl-1H-benzimidazole-2-thione
CID 18320450
N-tert-butyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 1085713
3-oxo-N-(2-oxo-3H-benzimidazol-1-yl)butanamide
CID 87289772

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-3H-benzimidazol-1-yl)urea?
The IUPAC name of (2-sulfanylidene-3H-benzimidazol-1-yl)urea (CID 123996940) is (2-sulfanylidene-3H-benzimidazol-1-yl)urea.
What is the SMILES notation for (2-sulfanylidene-3H-benzimidazol-1-yl)urea?
The canonical SMILES for (2-sulfanylidene-3H-benzimidazol-1-yl)urea is NC(=O)Nn1c(=S)[nH]c2ccccc21.
What is the InChIKey of (2-sulfanylidene-3H-benzimidazol-1-yl)urea?
The InChIKey is UUQKTYVUFOSJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4OS/c9-7(13)11-12-6-4-2-1-3-5(6)10-8(12)14/h1-4H,(H,10,14)(H3,9,11,13).
What are the key properties of (2-sulfanylidene-3H-benzimidazol-1-yl)urea?
(2-sulfanylidene-3H-benzimidazol-1-yl)urea has a molecular weight of 208.25 g/mol, XLogP of 1.32, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-3H-benzimidazol-1-yl)urea is sourced from PubChem (CID 123996940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).