N-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide

C18H24ClN3O2S — CID 54786752

IUPACN-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)CC2CCCC2)c1
InChIInChI=1S/C18H24ClN3O2S/c1-2-5-16(23)20-13-8-9-14(19)15(11-13)21-18(25)22-17(24)10-12-6-3-4-7-12/h8-9,11-12H,2-7,10H2,1H3,(H,20,23)(H2,21,22,24,25)
InChIKeyINDQIKKGRBRGBH-UHFFFAOYSA-N
MW381.93 g/mol
LogP4.47
Rot. Bonds6

About N-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide

N-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide (PubChem CID 54786752) has the molecular formula C18H24ClN3O2S and a molecular weight of 381.93 g/mol. Its IUPAC name is N-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide
PubChem CID54786752
Molecular FormulaC18H24ClN3O2S
Molecular Weight381.93 g/mol
Exact Mass381.13
IUPAC NameN-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)CC2CCCC2)c1
InChIInChI=1S/C18H24ClN3O2S/c1-2-5-16(23)20-13-8-9-14(19)15(11-13)21-18(25)22-17(24)10-12-6-3-4-7-12/h8-9,11-12H,2-7,10H2,1H3,(H,20,23)(H2,21,22,24,25)
InChIKeyINDQIKKGRBRGBH-UHFFFAOYSA-N
XLogP4.47
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.93
LogP ≤ 54.47
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-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide
CID 17174622
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide
CID 4510137
N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide
CID 4512216
2-cyclopentyl-N-[(2,4-dichlorophenyl)carbamothioyl]acetamide
CID 54786307
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide
CID 4510130
N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide
CID 4512219
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17115688
N-[3-(3-aminopropanoylamino)-4-chlorophenyl]butanamide
CID 82034391
N-[5-(butanoylamino)-2-chlorophenyl]oxane-4-carboxamide
CID 75496705
2-cyclopentyl-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 54786425
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide
CID 54787017
N-(4-chloro-3-hydroxyphenyl)-2-cyclopentylacetamide
CID 64788662

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide?
The IUPAC name of N-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide (CID 54786752) is N-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide.
What is the SMILES notation for N-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide?
The canonical SMILES for N-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide is CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)CC2CCCC2)c1.
What is the InChIKey of N-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide?
The InChIKey is INDQIKKGRBRGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2S/c1-2-5-16(23)20-13-8-9-14(19)15(11-13)21-18(25)22-17(24)10-12-6-3-4-7-12/h8-9,11-12H,2-7,10H2,1H3,(H,20,23)(H2,21,22,24,25).
What are the key properties of N-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide?
N-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide has a molecular weight of 381.93 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide is sourced from PubChem (CID 54786752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).