[3-[[2-chloroprop-2-enyl(methyl)carbamothioyl]amino]phenyl] N-prop-2-enylcarbamate

C15H18ClN3O2S — CID 54259686

IUPAC[3-[[2-chloroprop-2-enyl(methyl)carbamothioyl]amino]phenyl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)Oc1cccc(NC(=S)N(C)CC(=C)Cl)c1
InChIInChI=1S/C15H18ClN3O2S/c1-4-8-17-15(20)21-13-7-5-6-12(9-13)18-14(22)19(3)10-11(2)16/h4-7,9H,1-2,8,10H2,3H3,(H,17,20)(H,18,22)
InChIKeyRCPLAVHYBGPOQI-UHFFFAOYSA-N
MW339.85 g/mol
LogP3.34
Rot. Bonds6

About [3-[[2-chloroprop-2-enyl(methyl)carbamothioyl]amino]phenyl] N-prop-2-enylcarbamate

[3-[[2-chloroprop-2-enyl(methyl)carbamothioyl]amino]phenyl] N-prop-2-enylcarbamate (PubChem CID 54259686) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is [3-[[2-chloroprop-2-enyl(methyl)carbamothioyl]amino]phenyl] N-prop-2-enylcarbamate.

Molecular Properties

Compound Name[3-[[2-chloroprop-2-enyl(methyl)carbamothioyl]amino]phenyl] N-prop-2-enylcarbamate
PubChem CID54259686
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name[3-[[2-chloroprop-2-enyl(methyl)carbamothioyl]amino]phenyl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)Oc1cccc(NC(=S)N(C)CC(=C)Cl)c1
InChIInChI=1S/C15H18ClN3O2S/c1-4-8-17-15(20)21-13-7-5-6-12(9-13)18-14(22)19(3)10-11(2)16/h4-7,9H,1-2,8,10H2,3H3,(H,17,20)(H,18,22)
InChIKeyRCPLAVHYBGPOQI-UHFFFAOYSA-N
XLogP3.34
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 53.34
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'}

Analyze [3-[[2-chloroprop-2-enyl(methyl)carbamothioyl]amino]phenyl] N-prop-2-enylcarbamate 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

[3-[1-(dimethylamino)ethyl]phenyl] N-prop-2-enylcarbamate
CID 23037475
6-N-(3-methoxyphenyl)-2-N-prop-2-enylpyridine-2,6-dicarboxamide
CID 109094128
naphthalen-2-yl N-prop-2-enylcarbamate
CID 71396312
[3-(prop-2-enylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(3-methylphenyl)carbamate
CID 54390288
1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
[3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate
CID 160992044
N'-(3-methylphenyl)-N-prop-2-enyloxamide
CID 2290778
N-[3-(2-methylpropoxy)phenyl]-2-(prop-2-enylamino)acetamide
CID 54818464
[3-(dimethylcarbamoylamino)phenyl] N-hexylcarbamate
CID 134123208
1-(3-methylphenyl)-3-[4-(prop-2-enylcarbamoylamino)phenyl]urea
CID 36517218
[3-(propanoylamino)phenyl] N-phenylcarbamate
CID 57133762
[3-(methoxycarbonylamino)phenyl] N-butylcarbamate
CID 26183

Frequently Asked Questions

What is the IUPAC name of [3-[[2-chloroprop-2-enyl(methyl)carbamothioyl]amino]phenyl] N-prop-2-enylcarbamate?
The IUPAC name of [3-[[2-chloroprop-2-enyl(methyl)carbamothioyl]amino]phenyl] N-prop-2-enylcarbamate (CID 54259686) is [3-[[2-chloroprop-2-enyl(methyl)carbamothioyl]amino]phenyl] N-prop-2-enylcarbamate.
What is the SMILES notation for [3-[[2-chloroprop-2-enyl(methyl)carbamothioyl]amino]phenyl] N-prop-2-enylcarbamate?
The canonical SMILES for [3-[[2-chloroprop-2-enyl(methyl)carbamothioyl]amino]phenyl] N-prop-2-enylcarbamate is C=CCNC(=O)Oc1cccc(NC(=S)N(C)CC(=C)Cl)c1.
What is the InChIKey of [3-[[2-chloroprop-2-enyl(methyl)carbamothioyl]amino]phenyl] N-prop-2-enylcarbamate?
The InChIKey is RCPLAVHYBGPOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-4-8-17-15(20)21-13-7-5-6-12(9-13)18-14(22)19(3)10-11(2)16/h4-7,9H,1-2,8,10H2,3H3,(H,17,20)(H,18,22).
What are the key properties of [3-[[2-chloroprop-2-enyl(methyl)carbamothioyl]amino]phenyl] N-prop-2-enylcarbamate?
[3-[[2-chloroprop-2-enyl(methyl)carbamothioyl]amino]phenyl] N-prop-2-enylcarbamate has a molecular weight of 339.85 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-chloroprop-2-enyl(methyl)carbamothioyl]amino]phenyl] N-prop-2-enylcarbamate is sourced from PubChem (CID 54259686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).