[4-(2-cyanoethenyl)phenyl]thiourea

C10H9N3S — CID 169483738

IUPAC[4-(2-cyanoethenyl)phenyl]thiourea
SMILESN#CC=Cc1ccc(NC(N)=S)cc1
InChIInChI=1S/C10H9N3S/c11-7-1-2-8-3-5-9(6-4-8)13-10(12)14/h1-6H,(H3,12,13,14)
InChIKeyRJYHOYMXZCEQSR-UHFFFAOYSA-N
MW203.27 g/mol
LogP1.88
Rot. Bonds2

About [4-(2-cyanoethenyl)phenyl]thiourea

[4-(2-cyanoethenyl)phenyl]thiourea (PubChem CID 169483738) has the molecular formula C10H9N3S and a molecular weight of 203.27 g/mol. Its IUPAC name is [4-(2-cyanoethenyl)phenyl]thiourea.

Molecular Properties

Compound Name[4-(2-cyanoethenyl)phenyl]thiourea
PubChem CID169483738
Molecular FormulaC10H9N3S
Molecular Weight203.27 g/mol
Exact Mass203.05
IUPAC Name[4-(2-cyanoethenyl)phenyl]thiourea
SMILESN#CC=Cc1ccc(NC(N)=S)cc1
InChIInChI=1S/C10H9N3S/c11-7-1-2-8-3-5-9(6-4-8)13-10(12)14/h1-6H,(H3,12,13,14)
InChIKeyRJYHOYMXZCEQSR-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

[3-(2-cyanoethenyl)phenyl]thiourea
CID 169483737
[4-(3-hydroxyprop-1-enyl)phenyl]thiourea
CID 169453603
[4-[3-(methylamino)prop-1-enyl]phenyl]thiourea
CID 169473910
9H-fluoren-9-ylmethyl N-[4-[(E)-2-cyanoethenyl]phenyl]carbamate
CID 148733041
3-(4-iodophenyl)prop-2-enenitrile
CID 67242782
tert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate
CID 169467841
[4-(carbamothioylamino)phenyl]boronic acid
CID 169356060
(Z)-3-(4-acetylphenyl)prop-2-enenitrile
CID 45085761
sodium;hydride;phenylthiourea
CID 174376840
(Z)-3-(4-ethylphenyl)prop-2-enenitrile
CID 56954563
benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate
CID 169471954
N-[3-(2-cyanoethenyl)phenyl]acetamide
CID 169483845

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyanoethenyl)phenyl]thiourea?
The IUPAC name of [4-(2-cyanoethenyl)phenyl]thiourea (CID 169483738) is [4-(2-cyanoethenyl)phenyl]thiourea.
What is the SMILES notation for [4-(2-cyanoethenyl)phenyl]thiourea?
The canonical SMILES for [4-(2-cyanoethenyl)phenyl]thiourea is N#CC=Cc1ccc(NC(N)=S)cc1.
What is the InChIKey of [4-(2-cyanoethenyl)phenyl]thiourea?
The InChIKey is RJYHOYMXZCEQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3S/c11-7-1-2-8-3-5-9(6-4-8)13-10(12)14/h1-6H,(H3,12,13,14).
What are the key properties of [4-(2-cyanoethenyl)phenyl]thiourea?
[4-(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 [4-(2-cyanoethenyl)phenyl]thiourea is sourced from PubChem (CID 169483738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).