N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]furan-2-carboxamide

C17H13N3O3S2 — CID 1016196

IUPACN-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1ccco1
InChIInChI=1S/C17H13N3O3S2/c21-15(13-3-1-9-23-13)20-17(24)19-12-7-5-11(6-8-12)18-16(22)14-4-2-10-25-14/h1-10H,(H,18,22)(H2,19,20,21,24)
InChIKeyRPHXFUXPIJACLX-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.72
Rot. Bonds4

About N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]furan-2-carboxamide

N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 1016196) has the molecular formula C17H13N3O3S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID1016196
Molecular FormulaC17H13N3O3S2
Molecular Weight371.44 g/mol
Exact Mass371.04
IUPAC NameN-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1ccco1
InChIInChI=1S/C17H13N3O3S2/c21-15(13-3-1-9-23-13)20-17(24)19-12-7-5-11(6-8-12)18-16(22)14-4-2-10-25-14/h1-10H,(H,18,22)(H2,19,20,21,24)
InChIKeyRPHXFUXPIJACLX-UHFFFAOYSA-N
XLogP3.72
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]furan-2-carboxamide (CID 1016196) is N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1ccco1.
What is the InChIKey of N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is RPHXFUXPIJACLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S2/c21-15(13-3-1-9-23-13)20-17(24)19-12-7-5-11(6-8-12)18-16(22)14-4-2-10-25-14/h1-10H,(H,18,22)(H2,19,20,21,24).
What are the key properties of N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]furan-2-carboxamide?
N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 1016196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).