4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide

C17H25N3O2S — CID 54788949

IUPAC4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide
SMILESCCCCCCC(=O)NC(=S)Nc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C17H25N3O2S/c1-4-5-6-7-8-15(21)19-17(23)18-14-11-9-13(10-12-14)16(22)20(2)3/h9-12H,4-8H2,1-3H3,(H2,18,19,21,23)
InChIKeyRFEPARZJAIQPRM-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.17
Rot. Bonds7

About 4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide

4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide (PubChem CID 54788949) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide
PubChem CID54788949
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide
SMILESCCCCCCC(=O)NC(=S)Nc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C17H25N3O2S/c1-4-5-6-7-8-15(21)19-17(23)18-14-11-9-13(10-12-14)16(22)20(2)3/h9-12H,4-8H2,1-3H3,(H2,18,19,21,23)
InChIKeyRFEPARZJAIQPRM-UHFFFAOYSA-N
XLogP3.17
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-4-(octanoylamino)benzamide
CID 17231205
N-[(4-acetylphenyl)carbamothioyl]tetradecanamide
CID 54791973
3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 17232125
N-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamothioyl]octanamide
CID 43915035
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861
N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157
N-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223
N-[(4-bromophenyl)carbamothioyl]tetradecanamide
CID 54791999
N-[(4-bromophenyl)carbamothioyl]decanamide
CID 4599509
N-[(4-fluorophenyl)carbamothioyl]tetradecanamide
CID 54792031
propyl 4-(tetradecanoylcarbamothioylamino)benzoate
CID 54791851

Frequently Asked Questions

What is the IUPAC name of 4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide?
The IUPAC name of 4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide (CID 54788949) is 4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide.
What is the SMILES notation for 4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide?
The canonical SMILES for 4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide is CCCCCCC(=O)NC(=S)Nc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide?
The InChIKey is RFEPARZJAIQPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-4-5-6-7-8-15(21)19-17(23)18-14-11-9-13(10-12-14)16(22)20(2)3/h9-12H,4-8H2,1-3H3,(H2,18,19,21,23).
What are the key properties of 4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide?
4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide has a molecular weight of 335.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide is sourced from PubChem (CID 54788949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).