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

C13H11ClN2OS2 — CID 739014

IUPACN-[(3-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
SMILESCc1c(Cl)cccc1NC(=S)NC(=O)c1cccs1
InChIInChI=1S/C13H11ClN2OS2/c1-8-9(14)4-2-5-10(8)15-13(18)16-12(17)11-6-3-7-19-11/h2-7H,1H3,(H2,15,16,17,18)
InChIKeyIQJVHUMELDKVOX-UHFFFAOYSA-N
MW310.83 g/mol
LogP3.84
Rot. Bonds2

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

N-[(3-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 739014) has the molecular formula C13H11ClN2OS2 and a molecular weight of 310.83 g/mol. Its IUPAC name is N-[(3-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
PubChem CID739014
Molecular FormulaC13H11ClN2OS2
Molecular Weight310.83 g/mol
Exact Mass310.00
IUPAC NameN-[(3-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
SMILESCc1c(Cl)cccc1NC(=S)NC(=O)c1cccs1
InChIInChI=1S/C13H11ClN2OS2/c1-8-9(14)4-2-5-10(8)15-13(18)16-12(17)11-6-3-7-19-11/h2-7H,1H3,(H2,15,16,17,18)
InChIKeyIQJVHUMELDKVOX-UHFFFAOYSA-N
XLogP3.84
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-oxo-2-thiophen-2-ylacetamide
CID 94288943
N-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918712
N-[(5-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 4937653
N-[(4-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 19187838
N-[(2-chloro-4-iodophenyl)carbamothioyl]thiophene-2-carboxamide
CID 1347270
N-[(2-methylquinolin-8-yl)carbamothioyl]thiophene-2-carboxamide
CID 778896
N-(3-chloro-2-methylphenyl)-2-(thiophene-2-carbonylamino)-1,3-oxazole-4-carboxamide
CID 90515407
1-(3-chloro-2-methylphenyl)-3-thiophen-2-ylurea
CID 20886019
4-chloro-3-(thiophene-2-carbonylcarbamothioylamino)benzoate
CID 6953019
N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide
CID 916614
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 978365
N-(2-chlorophenyl)thiophene-2-carboxamide
CID 652985

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(3-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide (CID 739014) is N-[(3-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide is Cc1c(Cl)cccc1NC(=S)NC(=O)c1cccs1.
What is the InChIKey of N-[(3-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is IQJVHUMELDKVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS2/c1-8-9(14)4-2-5-10(8)15-13(18)16-12(17)11-6-3-7-19-11/h2-7H,1H3,(H2,15,16,17,18).
What are the key properties of N-[(3-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide?
N-[(3-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 310.83 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 739014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).