N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide

C15H18ClN3O2S — CID 17174622

IUPACN-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)C2CC2)c1
InChIInChI=1S/C15H18ClN3O2S/c1-2-3-13(20)17-10-6-7-11(16)12(8-10)18-15(22)19-14(21)9-4-5-9/h6-9H,2-5H2,1H3,(H,17,20)(H2,18,19,21,22)
InChIKeyPBDMHPVFKRBFET-UHFFFAOYSA-N
MW339.85 g/mol
LogP3.30
Rot. Bonds5

About N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide

N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide (PubChem CID 17174622) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide
PubChem CID17174622
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC NameN-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)C2CC2)c1
InChIInChI=1S/C15H18ClN3O2S/c1-2-3-13(20)17-10-6-7-11(16)12(8-10)18-15(22)19-14(21)9-4-5-9/h6-9H,2-5H2,1H3,(H,17,20)(H2,18,19,21,22)
InChIKeyPBDMHPVFKRBFET-UHFFFAOYSA-N
XLogP3.30
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 53.30
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-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide
CID 54786752
N-[5-(butanoylamino)-2-chlorophenyl]oxane-4-carboxamide
CID 75496705
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide
CID 4510137
N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17187694
N-[(2,5-dichlorophenyl)carbamothioyl]cyclopropanecarboxamide
CID 4928756
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide
CID 4510130
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17115688
N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide
CID 4512216
N-[3-(3-aminopropanoylamino)-4-chlorophenyl]butanamide
CID 82034391
N-[2-chloro-5-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 43701431
N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide
CID 4512219
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide
CID 17174639

Frequently Asked Questions

What is the IUPAC name of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide?
The IUPAC name of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide (CID 17174622) is N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide is CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)C2CC2)c1.
What is the InChIKey of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide?
The InChIKey is PBDMHPVFKRBFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-2-3-13(20)17-10-6-7-11(16)12(8-10)18-15(22)19-14(21)9-4-5-9/h6-9H,2-5H2,1H3,(H,17,20)(H2,18,19,21,22).
What are the key properties of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide?
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide has a molecular weight of 339.85 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide is sourced from PubChem (CID 17174622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).