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

C17H13N3O3S2 — CID 1135856

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

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

N-[4-(thiophene-2-carbonylcarbamothioylamino)phenyl]furan-2-carboxamide (PubChem CID 1135856) has the molecular formula C17H13N3O3S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[4-(thiophene-2-carbonylcarbamothioylamino)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(thiophene-2-carbonylcarbamothioylamino)phenyl]furan-2-carboxamide
PubChem CID1135856
Molecular FormulaC17H13N3O3S2
Molecular Weight371.44 g/mol
Exact Mass371.04
IUPAC NameN-[4-(thiophene-2-carbonylcarbamothioylamino)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1)c1ccco1
InChIInChI=1S/C17H13N3O3S2/c21-15(13-3-1-9-23-13)18-11-5-7-12(8-6-11)19-17(24)20-16(22)14-4-2-10-25-14/h1-10H,(H,18,21)(H2,19,20,22,24)
InChIKeyHDCMQOAMCVCDEM-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-carbonylcarbamothioylamino)phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-(thiophene-2-carbonylcarbamothioylamino)phenyl]furan-2-carboxamide (CID 1135856) is N-[4-(thiophene-2-carbonylcarbamothioylamino)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-(thiophene-2-carbonylcarbamothioylamino)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-(thiophene-2-carbonylcarbamothioylamino)phenyl]furan-2-carboxamide is O=C(Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1)c1ccco1.
What is the InChIKey of N-[4-(thiophene-2-carbonylcarbamothioylamino)phenyl]furan-2-carboxamide?
The InChIKey is HDCMQOAMCVCDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S2/c21-15(13-3-1-9-23-13)18-11-5-7-12(8-6-11)19-17(24)20-16(22)14-4-2-10-25-14/h1-10H,(H,18,21)(H2,19,20,22,24).
What are the key properties of N-[4-(thiophene-2-carbonylcarbamothioylamino)phenyl]furan-2-carboxamide?
N-[4-(thiophene-2-carbonylcarbamothioylamino)phenyl]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-carbonylcarbamothioylamino)phenyl]furan-2-carboxamide is sourced from PubChem (CID 1135856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).