3-amino-N-(4-methylphenyl)-3-sulfanylidenepropanamide

C10H12N2OS — CID 912883

IUPAC3-amino-N-(4-methylphenyl)-3-sulfanylidenepropanamide
SMILESCc1ccc(NC(=O)CC(N)=S)cc1
InChIInChI=1S/C10H12N2OS/c1-7-2-4-8(5-3-7)12-10(13)6-9(11)14/h2-5H,6H2,1H3,(H2,11,14)(H,12,13)
InChIKeySXXPRNOXALFYGL-UHFFFAOYSA-N
MW208.29 g/mol
LogP1.61
Rot. Bonds3

About 3-amino-N-(4-methylphenyl)-3-sulfanylidenepropanamide

3-amino-N-(4-methylphenyl)-3-sulfanylidenepropanamide (PubChem CID 912883) has the molecular formula C10H12N2OS and a molecular weight of 208.29 g/mol. Its IUPAC name is 3-amino-N-(4-methylphenyl)-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(4-methylphenyl)-3-sulfanylidenepropanamide
PubChem CID912883
Molecular FormulaC10H12N2OS
Molecular Weight208.29 g/mol
Exact Mass208.07
IUPAC Name3-amino-N-(4-methylphenyl)-3-sulfanylidenepropanamide
SMILESCc1ccc(NC(=O)CC(N)=S)cc1
InChIInChI=1S/C10H12N2OS/c1-7-2-4-8(5-3-7)12-10(13)6-9(11)14/h2-5H,6H2,1H3,(H2,11,14)(H,12,13)
InChIKeySXXPRNOXALFYGL-UHFFFAOYSA-N
XLogP1.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-methylphenyl)-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(4-methylphenyl)-3-sulfanylidenepropanamide (CID 912883) is 3-amino-N-(4-methylphenyl)-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(4-methylphenyl)-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(4-methylphenyl)-3-sulfanylidenepropanamide is Cc1ccc(NC(=O)CC(N)=S)cc1.
What is the InChIKey of 3-amino-N-(4-methylphenyl)-3-sulfanylidenepropanamide?
The InChIKey is SXXPRNOXALFYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS/c1-7-2-4-8(5-3-7)12-10(13)6-9(11)14/h2-5H,6H2,1H3,(H2,11,14)(H,12,13).
What are the key properties of 3-amino-N-(4-methylphenyl)-3-sulfanylidenepropanamide?
3-amino-N-(4-methylphenyl)-3-sulfanylidenepropanamide has a molecular weight of 208.29 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-methylphenyl)-3-sulfanylidenepropanamide is sourced from PubChem (CID 912883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).