N-[[(2-phenylacetyl)amino]carbamothioyl]thiophene-2-carboxamide

C14H13N3O2S2 — CID 5158617

IUPACN-[[(2-phenylacetyl)amino]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(Cc1ccccc1)NNC(=S)NC(=O)c1cccs1
InChIInChI=1S/C14H13N3O2S2/c18-12(9-10-5-2-1-3-6-10)16-17-14(20)15-13(19)11-7-4-8-21-11/h1-8H,9H2,(H,16,18)(H2,15,17,19,20)
InChIKeyZSRZWWOKAXCIKO-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.63
Rot. Bonds3

About N-[[(2-phenylacetyl)amino]carbamothioyl]thiophene-2-carboxamide

N-[[(2-phenylacetyl)amino]carbamothioyl]thiophene-2-carboxamide (PubChem CID 5158617) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-[[(2-phenylacetyl)amino]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(2-phenylacetyl)amino]carbamothioyl]thiophene-2-carboxamide
PubChem CID5158617
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC NameN-[[(2-phenylacetyl)amino]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(Cc1ccccc1)NNC(=S)NC(=O)c1cccs1
InChIInChI=1S/C14H13N3O2S2/c18-12(9-10-5-2-1-3-6-10)16-17-14(20)15-13(19)11-7-4-8-21-11/h1-8H,9H2,(H,16,18)(H2,15,17,19,20)
InChIKeyZSRZWWOKAXCIKO-UHFFFAOYSA-N
XLogP1.63
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[(5-isopropyl-3-thienyl)carbonyl]hydrazinecarbothioamide
CID 843013
5-Ethyl-3-thiophenecarboxylic acid 2-[(cyclohexylamino)thioxomethyl]hydrazide
CID 843031
N-cyclohexyl-2-[(3-methyl-2-thienyl)carbonyl]hydrazinecarbothioamide
CID 1231792
N'-benzoylthiophene-2-carbohydrazide
CID 790437
N'-[(E)-3-thiophen-2-ylprop-2-enoyl]benzohydrazide
CID 922960
N-cyclohexyl-2-[(5-methyl-3-thienyl)carbonyl]hydrazinecarbothioamide
CID 1231795
N'-(2-fluorobenzoyl)-3-methylthiophene-2-carbohydrazide
CID 2511029
N-[[(2-methylbenzoyl)amino]carbamothioyl]thiophene-2-carboxamide
CID 4316178
N-(1-phenylethylcarbamothioyl)thiophene-2-carboxamide
CID 4343285
1-Benzyl-3-[(5-propylthiophene-3-carbonyl)amino]thiourea
CID 843655
N-benzyl-2-[(5-isopropyl-3-thienyl)carbonyl]hydrazinecarbothioamide
CID 843721
1-Benzyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea
CID 843834

Frequently Asked Questions

What is the IUPAC name of N-[[(2-phenylacetyl)amino]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[(2-phenylacetyl)amino]carbamothioyl]thiophene-2-carboxamide (CID 5158617) is N-[[(2-phenylacetyl)amino]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[(2-phenylacetyl)amino]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[(2-phenylacetyl)amino]carbamothioyl]thiophene-2-carboxamide is O=C(Cc1ccccc1)NNC(=S)NC(=O)c1cccs1.
What is the InChIKey of N-[[(2-phenylacetyl)amino]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is ZSRZWWOKAXCIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c18-12(9-10-5-2-1-3-6-10)16-17-14(20)15-13(19)11-7-4-8-21-11/h1-8H,9H2,(H,16,18)(H2,15,17,19,20).
What are the key properties of N-[[(2-phenylacetyl)amino]carbamothioyl]thiophene-2-carboxamide?
N-[[(2-phenylacetyl)amino]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-phenylacetyl)amino]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 5158617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).