N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide

C27H19N3O3S — CID 17109692

IUPACN-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NC(=O)c2cccc3ccccc23)cc1)c1cc2ccccc2o1
InChIInChI=1S/C27H19N3O3S/c31-25(22-10-5-8-17-6-1-3-9-21(17)22)30-27(34)29-20-14-12-19(13-15-20)28-26(32)24-16-18-7-2-4-11-23(18)33-24/h1-16H,(H,28,32)(H2,29,30,31,34)
InChIKeyKQHPIASOIODYRM-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.97
Rot. Bonds4

About N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide

N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 17109692) has the molecular formula C27H19N3O3S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
PubChem CID17109692
Molecular FormulaC27H19N3O3S
Molecular Weight465.53 g/mol
Exact Mass465.11
IUPAC NameN-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NC(=O)c2cccc3ccccc23)cc1)c1cc2ccccc2o1
InChIInChI=1S/C27H19N3O3S/c31-25(22-10-5-8-17-6-1-3-9-21(17)22)30-27(34)29-20-14-12-19(13-15-20)28-26(32)24-16-18-7-2-4-11-23(18)33-24/h1-16H,(H,28,32)(H2,29,30,31,34)
InChIKeyKQHPIASOIODYRM-UHFFFAOYSA-N
XLogP5.97
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[(2-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112122
N-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17115643
N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317188
N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317180
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016545
N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 882008
N-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112130
N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 979219
N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17315615
N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 22779451
N-[4-[(2-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 3551770

Frequently Asked Questions

What is the IUPAC name of N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide (CID 17109692) is N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide is O=C(Nc1ccc(NC(=S)NC(=O)c2cccc3ccccc23)cc1)c1cc2ccccc2o1.
What is the InChIKey of N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is KQHPIASOIODYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O3S/c31-25(22-10-5-8-17-6-1-3-9-21(17)22)30-27(34)29-20-14-12-19(13-15-20)28-26(32)24-16-18-7-2-4-11-23(18)33-24/h1-16H,(H,28,32)(H2,29,30,31,34).
What are the key properties of N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide?
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 5.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17109692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).