methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate

C11H12N2O2S — CID 169357258

IUPACmethyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccccc1NC(N)=S
InChIInChI=1S/C11H12N2O2S/c1-15-10(14)7-6-8-4-2-3-5-9(8)13-11(12)16/h2-7H,1H3,(H3,12,13,16)
InChIKeyZKPKSOSBQUYCPS-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.53
Rot. Bonds3

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

methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate (PubChem CID 169357258) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
PubChem CID169357258
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Namemethyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccccc1NC(N)=S
InChIInChI=1S/C11H12N2O2S/c1-15-10(14)7-6-8-4-2-3-5-9(8)13-11(12)16/h2-7H,1H3,(H3,12,13,16)
InChIKeyZKPKSOSBQUYCPS-UHFFFAOYSA-N
XLogP1.53
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate
CID 70253716
methyl 3-(2-carbamothioylphenyl)prop-2-enoate
CID 169478978
methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate
CID 14143898
methyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate
CID 170501221
[2-(3-oxoprop-1-enyl)phenyl]thiourea
CID 169459353
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
[2-(3-bromoprop-1-enyl)phenyl]thiourea
CID 169475787
methyl 3-(2-isothiocyanatophenyl)prop-2-enoate
CID 85423919
ethyl 3-[2-(dimethylcarbamoylamino)phenyl]prop-2-enoate
CID 175393232

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate (CID 169357258) is methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate is COC(=O)C=Cc1ccccc1NC(N)=S.
What is the InChIKey of methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate?
The InChIKey is ZKPKSOSBQUYCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-15-10(14)7-6-8-4-2-3-5-9(8)13-11(12)16/h2-7H,1H3,(H3,12,13,16).
What are the key properties of methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate?
methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate has a molecular weight of 236.30 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 169357258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).