N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide

C18H25N3O2S — CID 17187694

IUPACN-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide
SMILESCCCC(=O)Nc1cccc(NC(=S)NC(=O)C2CCCCC2)c1
InChIInChI=1S/C18H25N3O2S/c1-2-7-16(22)19-14-10-6-11-15(12-14)20-18(24)21-17(23)13-8-4-3-5-9-13/h6,10-13H,2-5,7-9H2,1H3,(H,19,22)(H2,20,21,23,24)
InChIKeyDGIUIUNIYAQCDB-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.82
Rot. Bonds5

About N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide

N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide (PubChem CID 17187694) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide
PubChem CID17187694
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide
SMILESCCCC(=O)Nc1cccc(NC(=S)NC(=O)C2CCCCC2)c1
InChIInChI=1S/C18H25N3O2S/c1-2-7-16(22)19-14-10-6-11-15(12-14)20-18(24)21-17(23)13-8-4-3-5-9-13/h6,10-13H,2-5,7-9H2,1H3,(H,19,22)(H2,20,21,23,24)
InChIKeyDGIUIUNIYAQCDB-UHFFFAOYSA-N
XLogP3.82
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.82
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-[3-(butanoylamino)phenyl]cyclopentanecarboxamide
CID 47309445
N-[3-(butanoylamino)phenyl]cyclopropanecarboxamide
CID 17187554
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide
CID 17174622
3-(cyclopropanecarbonylcarbamothioylamino)-N-ethylbenzamide
CID 17230908
N-[3-[(2-methoxyacetyl)amino]phenyl]cyclohexanecarboxamide
CID 47022982
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
N-[(3-acetylphenyl)carbamothioyl]cyclopropanecarboxamide
CID 916714
N-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide
CID 28639674
N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide
CID 17187698
N-[(butanoylamino)carbamothioyl]cyclohexanecarboxamide
CID 17340126
N-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 22778393
N-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]cyclohexanecarboxamide
CID 4507766

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide (CID 17187694) is N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide is CCCC(=O)Nc1cccc(NC(=S)NC(=O)C2CCCCC2)c1.
What is the InChIKey of N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide?
The InChIKey is DGIUIUNIYAQCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-2-7-16(22)19-14-10-6-11-15(12-14)20-18(24)21-17(23)13-8-4-3-5-9-13/h6,10-13H,2-5,7-9H2,1H3,(H,19,22)(H2,20,21,23,24).
What are the key properties of N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide?
N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide has a molecular weight of 347.48 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 17187694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).