N-butan-2-yl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide

C19H27N3O2S — CID 54786736

IUPACN-butan-2-yl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide
SMILESCCC(C)NC(=O)c1ccc(NC(=S)NC(=O)CC2CCCC2)cc1
InChIInChI=1S/C19H27N3O2S/c1-3-13(2)20-18(24)15-8-10-16(11-9-15)21-19(25)22-17(23)12-14-6-4-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H,20,24)(H2,21,22,23,25)
InChIKeyYXTRGRNHVCVISD-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.61
Rot. Bonds6

About N-butan-2-yl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide

N-butan-2-yl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide (PubChem CID 54786736) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is N-butan-2-yl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide
PubChem CID54786736
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC NameN-butan-2-yl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide
SMILESCCC(C)NC(=O)c1ccc(NC(=S)NC(=O)CC2CCCC2)cc1
InChIInChI=1S/C19H27N3O2S/c1-3-13(2)20-18(24)15-8-10-16(11-9-15)21-19(25)22-17(23)12-14-6-4-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H,20,24)(H2,21,22,23,25)
InChIKeyYXTRGRNHVCVISD-UHFFFAOYSA-N
XLogP3.61
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.61
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

4-[(2-cyclopentylacetyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 54786631
N-cyclohexyl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide
CID 54786593
N-[4-[[(2-cyclopentylacetyl)carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
CID 54786933
4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide
CID 54791779
2-cyclopentyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 54786669
N-butan-2-yl-3-[(2-cyclopentylacetyl)amino]benzamide
CID 54786138
2-cyclopentyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]acetamide
CID 54786775
1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17201637
N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17201421
4-acetamido-N-butan-2-ylbenzamide
CID 4540233
4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 26158462
2-cyclopentyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 54786281

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide?
The IUPAC name of N-butan-2-yl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide (CID 54786736) is N-butan-2-yl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-butan-2-yl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide?
The canonical SMILES for N-butan-2-yl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide is CCC(C)NC(=O)c1ccc(NC(=S)NC(=O)CC2CCCC2)cc1.
What is the InChIKey of N-butan-2-yl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide?
The InChIKey is YXTRGRNHVCVISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-3-13(2)20-18(24)15-8-10-16(11-9-15)21-19(25)22-17(23)12-14-6-4-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H,20,24)(H2,21,22,23,25).
What are the key properties of N-butan-2-yl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide?
N-butan-2-yl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide has a molecular weight of 361.51 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide is sourced from PubChem (CID 54786736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).