[3-(2-cyanoethenyl)phenyl]thiourea

C10H9N3S — CID 169483737

IUPAC[3-(2-cyanoethenyl)phenyl]thiourea
SMILESN#CC=Cc1cccc(NC(N)=S)c1
InChIInChI=1S/C10H9N3S/c11-6-2-4-8-3-1-5-9(7-8)13-10(12)14/h1-5,7H,(H3,12,13,14)
InChIKeyFISWFIGYDBLKNX-UHFFFAOYSA-N
MW203.27 g/mol
LogP1.88
Rot. Bonds2

About [3-(2-cyanoethenyl)phenyl]thiourea

[3-(2-cyanoethenyl)phenyl]thiourea (PubChem CID 169483737) has the molecular formula C10H9N3S and a molecular weight of 203.27 g/mol. Its IUPAC name is [3-(2-cyanoethenyl)phenyl]thiourea.

Molecular Properties

Compound Name[3-(2-cyanoethenyl)phenyl]thiourea
PubChem CID169483737
Molecular FormulaC10H9N3S
Molecular Weight203.27 g/mol
Exact Mass203.05
IUPAC Name[3-(2-cyanoethenyl)phenyl]thiourea
SMILESN#CC=Cc1cccc(NC(N)=S)c1
InChIInChI=1S/C10H9N3S/c11-6-2-4-8-3-1-5-9(7-8)13-10(12)14/h1-5,7H,(H3,12,13,14)
InChIKeyFISWFIGYDBLKNX-UHFFFAOYSA-N
XLogP1.88
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-cyanoethenyl)phenyl]acetamide
CID 169483845
[4-(2-cyanoethenyl)phenyl]thiourea
CID 169483738
(E)-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 14955604
(3-chlorophenyl)thiourea
CID 2734794
3-(3-acetamidophenyl)prop-2-enamide
CID 169482180
benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate
CID 170494383
3-[3-(fluoromethyl)phenyl]prop-2-enenitrile
CID 66667064
(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682939
sodium;hydride;phenylthiourea
CID 174376840
3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enenitrile
CID 169484183
[3-(difluoromethoxy)phenyl]thiourea
CID 51000160
3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile
CID 169483869

Frequently Asked Questions

What is the IUPAC name of [3-(2-cyanoethenyl)phenyl]thiourea?
The IUPAC name of [3-(2-cyanoethenyl)phenyl]thiourea (CID 169483737) is [3-(2-cyanoethenyl)phenyl]thiourea.
What is the SMILES notation for [3-(2-cyanoethenyl)phenyl]thiourea?
The canonical SMILES for [3-(2-cyanoethenyl)phenyl]thiourea is N#CC=Cc1cccc(NC(N)=S)c1.
What is the InChIKey of [3-(2-cyanoethenyl)phenyl]thiourea?
The InChIKey is FISWFIGYDBLKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3S/c11-6-2-4-8-3-1-5-9(7-8)13-10(12)14/h1-5,7H,(H3,12,13,14).
What are the key properties of [3-(2-cyanoethenyl)phenyl]thiourea?
[3-(2-cyanoethenyl)phenyl]thiourea has a molecular weight of 203.27 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyanoethenyl)phenyl]thiourea is sourced from PubChem (CID 169483737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).