methyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate

C12H14N2O2S — CID 170501221

IUPACmethyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate
SMILESCOC(=O)CC=Cc1ccccc1NC(N)=S
InChIInChI=1S/C12H14N2O2S/c1-16-11(15)8-4-6-9-5-2-3-7-10(9)14-12(13)17/h2-7H,8H2,1H3,(H3,13,14,17)
InChIKeyXMAPPAGIETYEFW-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.92
Rot. Bonds4

About methyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate

methyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate (PubChem CID 170501221) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate.

Molecular Properties

Compound Namemethyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate
PubChem CID170501221
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Namemethyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate
SMILESCOC(=O)CC=Cc1ccccc1NC(N)=S
InChIInChI=1S/C12H14N2O2S/c1-16-11(15)8-4-6-9-5-2-3-7-10(9)14-12(13)17/h2-7H,8H2,1H3,(H3,13,14,17)
InChIKeyXMAPPAGIETYEFW-UHFFFAOYSA-N
XLogP1.92
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate 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 4-(2-carbamoylphenyl)but-3-enoate
CID 170501975
[2-(3-bromoprop-1-enyl)phenyl]thiourea
CID 169475787
methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
CID 169357258
ethyl 4-(2-acetamidophenyl)but-3-enoate
CID 170796592
[2-(3-oxoprop-1-enyl)phenyl]thiourea
CID 169459353
methyl 4-(2-amino-3-methylphenyl)but-3-enoate
CID 170500603
(2-but-1-enylphenyl)carbamic acid
CID 163942827
methyl (E)-4-(2-acetamido-5-hydroxyphenyl)but-3-enoate
CID 12065677
methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate
CID 170500422
but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate
CID 145294176
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
methyl 3-(2-carbamoylanilino)-3-oxopropanoate
CID 25049818

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate?
The IUPAC name of methyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate (CID 170501221) is methyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate.
What is the SMILES notation for methyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate?
The canonical SMILES for methyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate is COC(=O)CC=Cc1ccccc1NC(N)=S.
What is the InChIKey of methyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate?
The InChIKey is XMAPPAGIETYEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-16-11(15)8-4-6-9-5-2-3-7-10(9)14-12(13)17/h2-7H,8H2,1H3,(H3,13,14,17).
What are the key properties of methyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate?
methyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate has a molecular weight of 250.32 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate is sourced from PubChem (CID 170501221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).