3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide

C15H20N2O2S — CID 17086830

IUPAC3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide
SMILESC=CCOc1cccc(NC(=S)NC(=O)CC(C)C)c1
InChIInChI=1S/C15H20N2O2S/c1-4-8-19-13-7-5-6-12(10-13)16-15(20)17-14(18)9-11(2)3/h4-7,10-11H,1,8-9H2,2-3H3,(H2,16,17,18,20)
InChIKeyAQCGVESREDAOQL-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.11
Rot. Bonds6

About 3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide

3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide (PubChem CID 17086830) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide
PubChem CID17086830
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide
SMILESC=CCOc1cccc(NC(=S)NC(=O)CC(C)C)c1
InChIInChI=1S/C15H20N2O2S/c1-4-8-19-13-7-5-6-12(10-13)16-15(20)17-14(18)9-11(2)3/h4-7,10-11H,1,8-9H2,2-3H3,(H2,16,17,18,20)
InChIKeyAQCGVESREDAOQL-UHFFFAOYSA-N
XLogP3.11
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate
CID 17086874
2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide
CID 54786717
2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086820
methyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175695
1-[(2R)-1-phenoxypropan-2-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100750799
1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea
CID 100755285
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100751806
4-amino-N-(3-prop-2-enoxyphenyl)pentanamide
CID 120561225
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide
CID 54789073
N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787822
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]hexanamide
CID 17097423
(2S)-2-amino-3-methyl-N-(3-prop-2-enoxyphenyl)butanamide
CID 39350922

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide?
The IUPAC name of 3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide (CID 17086830) is 3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide.
What is the SMILES notation for 3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide?
The canonical SMILES for 3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide is C=CCOc1cccc(NC(=S)NC(=O)CC(C)C)c1.
What is the InChIKey of 3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide?
The InChIKey is AQCGVESREDAOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-4-8-19-13-7-5-6-12(10-13)16-15(20)17-14(18)9-11(2)3/h4-7,10-11H,1,8-9H2,2-3H3,(H2,16,17,18,20).
What are the key properties of 3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide?
3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide has a molecular weight of 292.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide is sourced from PubChem (CID 17086830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).