4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide

C17H25N3O2S — CID 26158462

IUPAC4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc(C(=O)NC(C)C)cc1
InChIInChI=1S/C17H25N3O2S/c1-4-5-6-7-15(21)20-17(23)19-14-10-8-13(9-11-14)16(22)18-12(2)3/h8-12H,4-7H2,1-3H3,(H,18,22)(H2,19,20,21,23)
InChIKeyFMFMOBGLPNDVAP-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.22
Rot. Bonds7

About 4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide

4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide (PubChem CID 26158462) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
PubChem CID26158462
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc(C(=O)NC(C)C)cc1
InChIInChI=1S/C17H25N3O2S/c1-4-5-6-7-15(21)20-17(23)19-14-10-8-13(9-11-14)16(22)18-12(2)3/h8-12H,4-7H2,1-3H3,(H,18,22)(H2,19,20,21,23)
InChIKeyFMFMOBGLPNDVAP-UHFFFAOYSA-N
XLogP3.22
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737
N-[(4-acetylphenyl)carbamothioyl]tetradecanamide
CID 54791973
N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide
CID 17100521
methyl 4-(pentanoylcarbamothioylamino)benzoate
CID 4925700
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
N-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide
CID 54791193
propyl 4-(tetradecanoylcarbamothioylamino)benzoate
CID 54791851
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide
CID 4954207
4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 54788949
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]hexanamide
CID 17340586
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620
N-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223

Frequently Asked Questions

What is the IUPAC name of 4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide?
The IUPAC name of 4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide (CID 26158462) is 4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide?
The canonical SMILES for 4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide is CCCCCC(=O)NC(=S)Nc1ccc(C(=O)NC(C)C)cc1.
What is the InChIKey of 4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide?
The InChIKey is FMFMOBGLPNDVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-4-5-6-7-15(21)20-17(23)19-14-10-8-13(9-11-14)16(22)18-12(2)3/h8-12H,4-7H2,1-3H3,(H,18,22)(H2,19,20,21,23).
What are the key properties of 4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide?
4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide has a molecular weight of 335.47 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide is sourced from PubChem (CID 26158462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).