N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide

C21H15N3O3S2 — CID 1342894

IUPACN-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C21H15N3O3S2/c25-19(17-12-13-4-1-2-5-16(13)27-17)24-21(28)23-15-9-7-14(8-10-15)22-20(26)18-6-3-11-29-18/h1-12H,(H,22,26)(H2,23,24,25,28)
InChIKeyGTLIPJMKQPAEGM-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.87
Rot. Bonds4

About N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide

N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 1342894) has the molecular formula C21H15N3O3S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID1342894
Molecular FormulaC21H15N3O3S2
Molecular Weight421.50 g/mol
Exact Mass421.06
IUPAC NameN-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C21H15N3O3S2/c25-19(17-12-13-4-1-2-5-16(13)27-17)24-21(28)23-15-9-7-14(8-10-15)22-20(26)18-6-3-11-29-18/h1-12H,(H,22,26)(H2,23,24,25,28)
InChIKeyGTLIPJMKQPAEGM-UHFFFAOYSA-N
XLogP4.87
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 1016196
CID 1016196
CID 1343745
CID 1343745
CID 1132525
CID 1132525
CID 1135856
CID 1135856
CID 1340189
CID 1340189
CID 1340458
CID 1340458
CID 1340468
CID 1340468
CID 2901510
CID 2901510
CID 17546661
CID 17546661
CID 16009710
CID 16009710
CID 16009866
CID 16009866
CID 1154354
CID 1154354

Frequently Asked Questions

What is the IUPAC name of N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (CID 1342894) is N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide is O=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1cc2ccccc2o1.
What is the InChIKey of N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is GTLIPJMKQPAEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S2/c25-19(17-12-13-4-1-2-5-16(13)27-17)24-21(28)23-15-9-7-14(8-10-15)22-20(26)18-6-3-11-29-18/h1-12H,(H,22,26)(H2,23,24,25,28).
What are the key properties of N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
N-[[4-(thiophene-2-carbonylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 4.87, 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]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1342894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).