N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide

C24H31N3O3S — CID 17197135

IUPACN-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCC(C)C)cc1
InChIInChI=1S/C24H31N3O3S/c1-5-27(6-2)23(29)18-11-13-19(14-12-18)25-24(31)26-22(28)20-9-7-8-10-21(20)30-16-15-17(3)4/h7-14,17H,5-6,15-16H2,1-4H3,(H2,25,26,28,31)
InChIKeyRXZIHWZQWWOQPM-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.72
Rot. Bonds9

About N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide

N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 17197135) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID17197135
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCC(C)C)cc1
InChIInChI=1S/C24H31N3O3S/c1-5-27(6-2)23(29)18-11-13-19(14-12-18)25-24(31)26-22(28)20-9-7-8-10-21(20)30-16-15-17(3)4/h7-14,17H,5-6,15-16H2,1-4H3,(H2,25,26,28,31)
InChIKeyRXZIHWZQWWOQPM-UHFFFAOYSA-N
XLogP4.72
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.72
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-[(4-hydroxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944357
N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944368
N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4951664
N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17231564
2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197076
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 26159802
N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17197075
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17229931
N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944555
N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 4944648
N-[(3-fluorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54788723
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54781894

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 17197135) is N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide is CCN(CC)C(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCC(C)C)cc1.
What is the InChIKey of N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is RXZIHWZQWWOQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-5-27(6-2)23(29)18-11-13-19(14-12-18)25-24(31)26-22(28)20-9-7-8-10-21(20)30-16-15-17(3)4/h7-14,17H,5-6,15-16H2,1-4H3,(H2,25,26,28,31).
What are the key properties of N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 441.60 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17197135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).