S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate

C12H22N2O2S — CID 155458254

IUPACS-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate
SMILESC=CCNC(=O)NCCC(=O)SCCC(C)C
InChIInChI=1S/C12H22N2O2S/c1-4-7-13-12(16)14-8-5-11(15)17-9-6-10(2)3/h4,10H,1,5-9H2,2-3H3,(H2,13,14,16)
InChIKeyRIWXOQPBWNBAJV-UHFFFAOYSA-N
MW258.39 g/mol
LogP2.17
Rot. Bonds8

About S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate

S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate (PubChem CID 155458254) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate.

Molecular Properties

Compound NameS-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate
PubChem CID155458254
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC NameS-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate
SMILESC=CCNC(=O)NCCC(=O)SCCC(C)C
InChIInChI=1S/C12H22N2O2S/c1-4-7-13-12(16)14-8-5-11(15)17-9-6-10(2)3/h4,10H,1,5-9H2,2-3H3,(H2,13,14,16)
InChIKeyRIWXOQPBWNBAJV-UHFFFAOYSA-N
XLogP2.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate 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

methyl 3-(prop-2-enylcarbamoylamino)propanoate
CID 60706179
hydron;1-(2-methylpropyl)-3-prop-2-enylurea
CID 174433469
1-(2-hydroxyethyl)-3-prop-2-enylurea
CID 87694211
1,3-bis(3-methylbutyl)urea
CID 22563958
S-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate
CID 134297811
N-(2-methylpropyl)-3-(prop-2-enylamino)propanamide
CID 109011984
(2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 40640546
1-prop-2-enyl-3-(2,2,2-trifluoroethyl)urea
CID 115575971
4-methyl-N-[3-[[3-[[3-[5-[3-[3-[3-(4-methylpentanoylamino)propanoylamino]propanoylamino]propanoylamino]pentylamino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]pentanamide
CID 59046039
1-methyl-3-(7-methyloctyl)urea
CID 71899901
S-[2-[[(E)-5-prop-2-enoxyhex-2-enoxy]carbonylamino]ethyl] 3-(prop-2-enoxycarbonylamino)propanethioate
CID 166753760
2-[acetyl(2-methylpropyl)amino]-N-prop-2-enylacetamide
CID 113158811

Frequently Asked Questions

What is the IUPAC name of S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate?
The IUPAC name of S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate (CID 155458254) is S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate.
What is the SMILES notation for S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate?
The canonical SMILES for S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate is C=CCNC(=O)NCCC(=O)SCCC(C)C.
What is the InChIKey of S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate?
The InChIKey is RIWXOQPBWNBAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-4-7-13-12(16)14-8-5-11(15)17-9-6-10(2)3/h4,10H,1,5-9H2,2-3H3,(H2,13,14,16).
What are the key properties of S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate?
S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate has a molecular weight of 258.39 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate is sourced from PubChem (CID 155458254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).