N-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide

C20H21ClN4O3S — CID 4937156

IUPACN-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClN4O3S/c1-2-3-17(26)22-16-10-6-14(7-11-16)19(28)24-25-20(29)23-18(27)12-13-4-8-15(21)9-5-13/h4-11H,2-3,12H2,1H3,(H,22,26)(H,24,28)(H2,23,25,27,29)
InChIKeyZBWPIQVFFPPAAF-UHFFFAOYSA-N
MW432.93 g/mol
LogP2.96
Rot. Bonds6

About N-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide

N-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide (PubChem CID 4937156) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is N-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
PubChem CID4937156
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC NameN-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClN4O3S/c1-2-3-17(26)22-16-10-6-14(7-11-16)19(28)24-25-20(29)23-18(27)12-13-4-8-15(21)9-5-13/h4-11H,2-3,12H2,1H3,(H,22,26)(H,24,28)(H2,23,25,27,29)
InChIKeyZBWPIQVFFPPAAF-UHFFFAOYSA-N
XLogP2.96
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-ethylbenzamide
CID 17234503
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950508
1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea
CID 4873620
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide
CID 4925761
2-(4-chlorophenyl)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 4937128
4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 4937162
N-[4-[[[2-(4-methoxyphenyl)acetyl]amino]carbamoyl]phenyl]butanamide
CID 1011747
N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 4506431
2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 3508977
2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide
CID 4928243
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953184
methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178751

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide?
The IUPAC name of N-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide (CID 4937156) is N-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide?
The canonical SMILES for N-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide is CCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide?
The InChIKey is ZBWPIQVFFPPAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-2-3-17(26)22-16-10-6-14(7-11-16)19(28)24-25-20(29)23-18(27)12-13-4-8-15(21)9-5-13/h4-11H,2-3,12H2,1H3,(H,22,26)(H,24,28)(H2,23,25,27,29).
What are the key properties of N-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide?
N-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide has a molecular weight of 432.93 g/mol, XLogP of 2.96, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide is sourced from PubChem (CID 4937156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).