N-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide

C18H14ClN3O2S — CID 57081310

IUPACN-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(NC(=S)Nc2ccccc2Cl)cc1)c1ccco1
InChIInChI=1S/C18H14ClN3O2S/c19-14-4-1-2-5-15(14)22-18(25)21-13-9-7-12(8-10-13)20-17(23)16-6-3-11-24-16/h1-11H,(H,20,23)(H2,21,22,25)
InChIKeyVLGHFBBUXMZCBY-UHFFFAOYSA-N
MW371.85 g/mol
LogP4.99
Rot. Bonds4

About N-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide

N-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide (PubChem CID 57081310) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is N-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
PubChem CID57081310
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC NameN-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(NC(=S)Nc2ccccc2Cl)cc1)c1ccco1
InChIInChI=1S/C18H14ClN3O2S/c19-14-4-1-2-5-15(14)22-18(25)21-13-9-7-12(8-10-13)20-17(23)16-6-3-11-24-16/h1-11H,(H,20,23)(H2,21,22,25)
InChIKeyVLGHFBBUXMZCBY-UHFFFAOYSA-N
XLogP4.99
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-benzamido-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 57248454
N-[4-[(4-amino-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 57105287
N-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 53488888
N-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 55307259
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
N-[4-[[3-chloro-5-(dimethylamino)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 57243648
N-[(2-chlorophenyl)carbamoyl]furan-2-carboxamide
CID 110866393
N-[2-chloro-4-[(2-chlorobenzoyl)amino]phenyl]furan-2-carboxamide
CID 4308074
N-[4-[(3,5-dimethoxyphenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 57305477
N-[(2,3-dichlorophenyl)carbamothioyl]furan-2-carboxamide
CID 952249
N-[2-[(4-chlorophenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 722967
N-[4-[(2-fluoro-5-methylphenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 53364827

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide (CID 57081310) is N-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide is O=C(Nc1ccc(NC(=S)Nc2ccccc2Cl)cc1)c1ccco1.
What is the InChIKey of N-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide?
The InChIKey is VLGHFBBUXMZCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c19-14-4-1-2-5-15(14)22-18(25)21-13-9-7-12(8-10-13)20-17(23)16-6-3-11-24-16/h1-11H,(H,20,23)(H2,21,22,25).
What are the key properties of N-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide?
N-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide has a molecular weight of 371.85 g/mol, XLogP of 4.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 57081310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).