N-carbamothioylbenzamide

C8H8N2OS — CID 2735473

IUPACN-carbamothioylbenzamide
SMILESNC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C8H8N2OS/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)
InChIKeyDQMWMUMCNOJLSI-UHFFFAOYSA-N
MW180.23 g/mol
LogP0.66
Rot. Bonds1

About N-carbamothioylbenzamide

N-carbamothioylbenzamide (PubChem CID 2735473) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is N-carbamothioylbenzamide.

Molecular Properties

Compound NameN-carbamothioylbenzamide
PubChem CID2735473
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC NameN-carbamothioylbenzamide
SMILESNC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C8H8N2OS/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)
InChIKeyDQMWMUMCNOJLSI-UHFFFAOYSA-N
XLogP0.66
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-carbamothioylbenzamide?
The IUPAC name of N-carbamothioylbenzamide (CID 2735473) is N-carbamothioylbenzamide.
What is the SMILES notation for N-carbamothioylbenzamide?
The canonical SMILES for N-carbamothioylbenzamide is NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-carbamothioylbenzamide?
The InChIKey is DQMWMUMCNOJLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12).
What are the key properties of N-carbamothioylbenzamide?
N-carbamothioylbenzamide has a molecular weight of 180.23 g/mol, XLogP of 0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamothioylbenzamide is sourced from PubChem (CID 2735473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).