4-methyl-3-(2-methylpropanoylcarbamothioylamino)-N-propylbenzamide

C16H23N3O2S — CID 163639215

IUPAC4-methyl-3-(2-methylpropanoylcarbamothioylamino)-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(C)c(NC(=S)NC(=O)C(C)C)c1
InChIInChI=1S/C16H23N3O2S/c1-5-8-17-15(21)12-7-6-11(4)13(9-12)18-16(22)19-14(20)10(2)3/h6-7,9-10H,5,8H2,1-4H3,(H,17,21)(H2,18,19,20,22)
InChIKeyICSZRRMILAPQTB-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.60
Rot. Bonds5

About 4-methyl-3-(2-methylpropanoylcarbamothioylamino)-N-propylbenzamide

4-methyl-3-(2-methylpropanoylcarbamothioylamino)-N-propylbenzamide (PubChem CID 163639215) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 4-methyl-3-(2-methylpropanoylcarbamothioylamino)-N-propylbenzamide.

Molecular Properties

Compound Name4-methyl-3-(2-methylpropanoylcarbamothioylamino)-N-propylbenzamide
PubChem CID163639215
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name4-methyl-3-(2-methylpropanoylcarbamothioylamino)-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(C)c(NC(=S)NC(=O)C(C)C)c1
InChIInChI=1S/C16H23N3O2S/c1-5-8-17-15(21)12-7-6-11(4)13(9-12)18-16(22)19-14(20)10(2)3/h6-7,9-10H,5,8H2,1-4H3,(H,17,21)(H2,18,19,20,22)
InChIKeyICSZRRMILAPQTB-UHFFFAOYSA-N
XLogP2.60
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.60
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

3-(carbamothioylamino)-4-methyl-N-propylbenzamide
CID 169356590
N-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide
CID 17219277
3-[[(2R)-2-aminopropanoyl]amino]-N-ethyl-4-methylbenzamide;hydrochloride
CID 119284386
methyl 4-methyl-3-[[(2S)-pentan-2-yl]carbamothioylamino]benzoate
CID 100609710
methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate
CID 133184077
3-acetamido-4-methyl-N-[3-(propylcarbamoyl)phenyl]benzamide
CID 86991520
3-acetamido-N-ethyl-4-methylbenzamide
CID 47211029
3-benzamido-4-methyl-N-pentylbenzamide
CID 17226355
3-(2,3-dihydroxypropylamino)-4-methyl-N-propylbenzamide
CID 168593224
N-ethyl-3-[(2-hydroxy-2-phenylacetyl)amino]-4-methylbenzamide
CID 110895294
4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
CID 2294511
N-[2-methyl-5-(propylcarbamoyl)phenyl]spiro[2.2]pentane-2-carboxamide
CID 131926616

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylpropanoylcarbamothioylamino)-N-propylbenzamide?
The IUPAC name of 4-methyl-3-(2-methylpropanoylcarbamothioylamino)-N-propylbenzamide (CID 163639215) is 4-methyl-3-(2-methylpropanoylcarbamothioylamino)-N-propylbenzamide.
What is the SMILES notation for 4-methyl-3-(2-methylpropanoylcarbamothioylamino)-N-propylbenzamide?
The canonical SMILES for 4-methyl-3-(2-methylpropanoylcarbamothioylamino)-N-propylbenzamide is CCCNC(=O)c1ccc(C)c(NC(=S)NC(=O)C(C)C)c1.
What is the InChIKey of 4-methyl-3-(2-methylpropanoylcarbamothioylamino)-N-propylbenzamide?
The InChIKey is ICSZRRMILAPQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-5-8-17-15(21)12-7-6-11(4)13(9-12)18-16(22)19-14(20)10(2)3/h6-7,9-10H,5,8H2,1-4H3,(H,17,21)(H2,18,19,20,22).
What are the key properties of 4-methyl-3-(2-methylpropanoylcarbamothioylamino)-N-propylbenzamide?
4-methyl-3-(2-methylpropanoylcarbamothioylamino)-N-propylbenzamide has a molecular weight of 321.45 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylpropanoylcarbamothioylamino)-N-propylbenzamide is sourced from PubChem (CID 163639215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).