N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide

C12H9N3O3S2 — CID 739011

IUPACN-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C12H9N3O3S2/c16-11(10-5-2-6-20-10)14-12(19)13-8-3-1-4-9(7-8)15(17)18/h1-7H,(H2,13,14,16,19)
InChIKeyGNCCAPYMWBZDRO-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.78
Rot. Bonds3

About N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide

N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 739011) has the molecular formula C12H9N3O3S2 and a molecular weight of 307.36 g/mol. Its IUPAC name is N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
PubChem CID739011
Molecular FormulaC12H9N3O3S2
Molecular Weight307.36 g/mol
Exact Mass307.01
IUPAC NameN-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C12H9N3O3S2/c16-11(10-5-2-6-20-10)14-12(19)13-8-3-1-4-9(7-8)15(17)18/h1-7H,(H2,13,14,16,19)
InChIKeyGNCCAPYMWBZDRO-UHFFFAOYSA-N
XLogP2.78
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide 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

N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide
CID 17099615
N-(phenylcarbamothioyl)thiophene-2-carboxamide
CID 817333
2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 90205312
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17099908
2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 960977
N-[[3-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 3581206
N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 28639659
5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3567710
3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one
CID 5178727
1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 86572691

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide (CID 739011) is N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1cccs1.
What is the InChIKey of N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is GNCCAPYMWBZDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S2/c16-11(10-5-2-6-20-10)14-12(19)13-8-3-1-4-9(7-8)15(17)18/h1-7H,(H2,13,14,16,19).
What are the key properties of N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide?
N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 307.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 739011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).