N-[[3-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide

C15H15N3O2S2 — CID 882702

IUPACN-[[3-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccs2)c1
InChIInChI=1S/C15H15N3O2S2/c1-2-13(19)16-10-5-3-6-11(9-10)17-15(21)18-14(20)12-7-4-8-22-12/h3-9H,2H2,1H3,(H,16,19)(H2,17,18,20,21)
InChIKeyAUIVUOZPRHBJBL-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.22
Rot. Bonds4

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

N-[[3-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 882702) has the molecular formula C15H15N3O2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is N-[[3-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID882702
Molecular FormulaC15H15N3O2S2
Molecular Weight333.44 g/mol
Exact Mass333.06
IUPAC NameN-[[3-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccs2)c1
InChIInChI=1S/C15H15N3O2S2/c1-2-13(19)16-10-5-3-6-11(9-10)17-15(21)18-14(20)12-7-4-8-22-12/h3-9H,2H2,1H3,(H,16,19)(H2,17,18,20,21)
InChIKeyAUIVUOZPRHBJBL-UHFFFAOYSA-N
XLogP3.22
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[3-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[3-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide (CID 882702) is N-[[3-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[3-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[3-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide is CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccs2)c1.
What is the InChIKey of N-[[3-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is AUIVUOZPRHBJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S2/c1-2-13(19)16-10-5-3-6-11(9-10)17-15(21)18-14(20)12-7-4-8-22-12/h3-9H,2H2,1H3,(H,16,19)(H2,17,18,20,21).
What are the key properties of N-[[3-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[3-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 882702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).