N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide

C18H14ClN3O2S — CID 54860373

IUPACN-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)NCc1ccc(-c2ccc(Cl)cc2)o1)c1cccnc1
InChIInChI=1S/C18H14ClN3O2S/c19-14-5-3-12(4-6-14)16-8-7-15(24-16)11-21-18(25)22-17(23)13-2-1-9-20-10-13/h1-10H,11H2,(H2,21,22,23,25)
InChIKeyPQFAKJWQGDCLQD-UHFFFAOYSA-N
MW371.85 g/mol
LogP3.80
Rot. Bonds4

About N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide

N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide (PubChem CID 54860373) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide
PubChem CID54860373
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC NameN-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)NCc1ccc(-c2ccc(Cl)cc2)o1)c1cccnc1
InChIInChI=1S/C18H14ClN3O2S/c19-14-5-3-12(4-6-14)16-8-7-15(24-16)11-21-18(25)22-17(23)13-2-1-9-20-10-13/h1-10H,11H2,(H2,21,22,23,25)
InChIKeyPQFAKJWQGDCLQD-UHFFFAOYSA-N
XLogP3.80
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamoyl]phenyl]pyridine-3-carboxamide
CID 46410027
5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide
CID 54860224
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-6-methylpyridine-3-carboxamide
CID 31121475
N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]pyridine-3-carboxamide
CID 28675230
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17334498
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide
CID 17334224
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide
CID 17334292
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4-fluorobenzamide
CID 54858020
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide
CID 17334275
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide
CID 9184943
2-(4-chloro-2-methylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]acetamide
CID 54860411
N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-ethylphenoxy)acetamide
CID 54860378

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide (CID 54860373) is N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide is O=C(NC(=S)NCc1ccc(-c2ccc(Cl)cc2)o1)c1cccnc1.
What is the InChIKey of N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide?
The InChIKey is PQFAKJWQGDCLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c19-14-5-3-12(4-6-14)16-8-7-15(24-16)11-21-18(25)22-17(23)13-2-1-9-20-10-13/h1-10H,11H2,(H2,21,22,23,25).
What are the key properties of N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide?
N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide has a molecular weight of 371.85 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 54860373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).