3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide

C15H21N3O2S — CID 4635790

IUPAC3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C15H21N3O2S/c1-4-13(19)18-15(21)17-12-7-5-11(6-8-12)16-14(20)9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,16,20)(H2,17,18,19,21)
InChIKeyGAFZZHRRXUWXTG-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.89
Rot. Bonds5

About 3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide

3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide (PubChem CID 4635790) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
PubChem CID4635790
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C15H21N3O2S/c1-4-13(19)18-15(21)17-12-7-5-11(6-8-12)16-14(20)9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,16,20)(H2,17,18,19,21)
InChIKeyGAFZZHRRXUWXTG-UHFFFAOYSA-N
XLogP2.89
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.89
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

2-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17099678
N-[4-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]-3-methylbutanamide
CID 17194244
N-[[4-(dimethylamino)phenyl]carbamothioyl]propanamide
CID 823780
4-chloro-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
CID 4635791
N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide
CID 2221969
2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194261
N-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide
CID 4951640
N-(4-hydroxyphenyl)-3-methylbutanamide
CID 836029
3-methyl-N-[4-(methylamino)phenyl]butanamide
CID 63090374
N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1314274
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226
N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide
CID 4634604

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide?
The IUPAC name of 3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide (CID 4635790) is 3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide is CCC(=O)NC(=S)Nc1ccc(NC(=O)CC(C)C)cc1.
What is the InChIKey of 3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide?
The InChIKey is GAFZZHRRXUWXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-4-13(19)18-15(21)17-12-7-5-11(6-8-12)16-14(20)9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,16,20)(H2,17,18,19,21).
What are the key properties of 3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide?
3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide has a molecular weight of 307.42 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide is sourced from PubChem (CID 4635790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).