N-sulfanyloxy-1,3-benzoxazole-2-carbothioamide

C8H6N2O2S2 — CID 88578611

IUPACN-sulfanyloxy-1,3-benzoxazole-2-carbothioamide
SMILESS=C(NOS)c1nc2ccccc2o1
InChIInChI=1S/C8H6N2O2S2/c13-8(10-12-14)7-9-5-3-1-2-4-6(5)11-7/h1-4,14H,(H,10,13)
InChIKeyWRVFSAZGUFSBBC-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.87
Rot. Bonds2

About N-sulfanyloxy-1,3-benzoxazole-2-carbothioamide

N-sulfanyloxy-1,3-benzoxazole-2-carbothioamide (PubChem CID 88578611) has the molecular formula C8H6N2O2S2 and a molecular weight of 226.28 g/mol. Its IUPAC name is N-sulfanyloxy-1,3-benzoxazole-2-carbothioamide.

Molecular Properties

Compound NameN-sulfanyloxy-1,3-benzoxazole-2-carbothioamide
PubChem CID88578611
Molecular FormulaC8H6N2O2S2
Molecular Weight226.28 g/mol
Exact Mass225.99
IUPAC NameN-sulfanyloxy-1,3-benzoxazole-2-carbothioamide
SMILESS=C(NOS)c1nc2ccccc2o1
InChIInChI=1S/C8H6N2O2S2/c13-8(10-12-14)7-9-5-3-1-2-4-6(5)11-7/h1-4,14H,(H,10,13)
InChIKeyWRVFSAZGUFSBBC-UHFFFAOYSA-N
XLogP1.87
TPSA47.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-sulfanyloxy-1,3-benzoxazole-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-bis(1,3-benzoxazol-2-yl)ethenol
CID 135451442
N-[1,3-benzoxazol-2-yl(phenyl)methylidene]hydroxylamine
CID 137201316
N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide
CID 155671130
N-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide
CID 138740832
4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one
CID 173180639
(Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal
CID 2735197
[5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate
CID 68893003
N-(2,2-dimethoxyethyl)-1,3-benzoxazole-2-carboxamide
CID 15441221
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile
CID 16740228
(E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile
CID 1115503
2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-one
CID 70077251
2-(1,3-benzoxazol-2-yl)-3-(2-bromoanilino)prop-2-enal
CID 4569208

Frequently Asked Questions

What is the IUPAC name of N-sulfanyloxy-1,3-benzoxazole-2-carbothioamide?
The IUPAC name of N-sulfanyloxy-1,3-benzoxazole-2-carbothioamide (CID 88578611) is N-sulfanyloxy-1,3-benzoxazole-2-carbothioamide.
What is the SMILES notation for N-sulfanyloxy-1,3-benzoxazole-2-carbothioamide?
The canonical SMILES for N-sulfanyloxy-1,3-benzoxazole-2-carbothioamide is S=C(NOS)c1nc2ccccc2o1.
What is the InChIKey of N-sulfanyloxy-1,3-benzoxazole-2-carbothioamide?
The InChIKey is WRVFSAZGUFSBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S2/c13-8(10-12-14)7-9-5-3-1-2-4-6(5)11-7/h1-4,14H,(H,10,13).
What are the key properties of N-sulfanyloxy-1,3-benzoxazole-2-carbothioamide?
N-sulfanyloxy-1,3-benzoxazole-2-carbothioamide has a molecular weight of 226.28 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-sulfanyloxy-1,3-benzoxazole-2-carbothioamide is sourced from PubChem (CID 88578611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).