N-[(2-butan-2-ylphenyl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide

C22H21ClN2O2S — CID 3850083

IUPACN-[(2-butan-2-ylphenyl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
SMILESCCC(C)c1ccccc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C22H21ClN2O2S/c1-3-14(2)17-6-4-5-7-18(17)24-22(28)25-21(26)20-13-12-19(27-20)15-8-10-16(23)11-9-15/h4-14H,3H2,1-2H3,(H2,24,25,26,28)
InChIKeyAPZFQPPERFTWML-UHFFFAOYSA-N
MW412.94 g/mol
LogP6.24
Rot. Bonds5

About N-[(2-butan-2-ylphenyl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide

N-[(2-butan-2-ylphenyl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide (PubChem CID 3850083) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is N-[(2-butan-2-ylphenyl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2-butan-2-ylphenyl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
PubChem CID3850083
Molecular FormulaC22H21ClN2O2S
Molecular Weight412.94 g/mol
Exact Mass412.10
IUPAC NameN-[(2-butan-2-ylphenyl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
SMILESCCC(C)c1ccccc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C22H21ClN2O2S/c1-3-14(2)17-6-4-5-7-18(17)24-22(28)25-21(26)20-13-12-19(27-20)15-8-10-16(23)11-9-15/h4-14H,3H2,1-2H3,(H2,24,25,26,28)
InChIKeyAPZFQPPERFTWML-UHFFFAOYSA-N
XLogP6.24
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-butan-2-ylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5224357
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide
CID 959760
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 1423695
1-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea
CID 40636973
1-[2-[(2R)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea
CID 40636964
N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide
CID 2937950
5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 17115611
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2-methylpropanamide
CID 823948
N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 918771
5-(4-chlorophenyl)-N-[(2-methylquinolin-5-yl)carbamothioyl]furan-2-carboxamide
CID 17313480
N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 40654739
5-(4-chlorophenyl)-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 4262761

Frequently Asked Questions

What is the IUPAC name of N-[(2-butan-2-ylphenyl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[(2-butan-2-ylphenyl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide (CID 3850083) is N-[(2-butan-2-ylphenyl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(2-butan-2-ylphenyl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(2-butan-2-ylphenyl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide is CCC(C)c1ccccc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of N-[(2-butan-2-ylphenyl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide?
The InChIKey is APZFQPPERFTWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c1-3-14(2)17-6-4-5-7-18(17)24-22(28)25-21(26)20-13-12-19(27-20)15-8-10-16(23)11-9-15/h4-14H,3H2,1-2H3,(H2,24,25,26,28).
What are the key properties of N-[(2-butan-2-ylphenyl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide?
N-[(2-butan-2-ylphenyl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide has a molecular weight of 412.94 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butan-2-ylphenyl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 3850083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).