N-[(4-chloro-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide

C12H8ClN3O3S2 — CID 739033

IUPACN-[(4-chloro-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C12H8ClN3O3S2/c13-8-4-3-7(6-9(8)16(18)19)14-12(20)15-11(17)10-2-1-5-21-10/h1-6H,(H2,14,15,17,20)
InChIKeyHOJVLMABVGRNCA-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.44
Rot. Bonds3

About N-[(4-chloro-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide

N-[(4-chloro-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 739033) has the molecular formula C12H8ClN3O3S2 and a molecular weight of 341.80 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
PubChem CID739033
Molecular FormulaC12H8ClN3O3S2
Molecular Weight341.80 g/mol
Exact Mass340.97
IUPAC NameN-[(4-chloro-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C12H8ClN3O3S2/c13-8-4-3-7(6-9(8)16(18)19)14-12(20)15-11(17)10-2-1-5-21-10/h1-6H,(H2,14,15,17,20)
InChIKeyHOJVLMABVGRNCA-UHFFFAOYSA-N
XLogP3.44
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.44
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide (CID 739033) is N-[(4-chloro-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccs1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is HOJVLMABVGRNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O3S2/c13-8-4-3-7(6-9(8)16(18)19)14-12(20)15-11(17)10-2-1-5-21-10/h1-6H,(H2,14,15,17,20).
What are the key properties of N-[(4-chloro-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide?
N-[(4-chloro-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 341.80 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 739033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).