(2-cyanophenyl)thiourea

C8H7N3S — CID 2763313

IUPAC(2-cyanophenyl)thiourea
SMILESN#Cc1ccccc1NC(N)=S
InChIInChI=1S/C8H7N3S/c9-5-6-3-1-2-4-7(6)11-8(10)12/h1-4H,(H3,10,11,12)
InChIKeyJNKLQFHXYCVOQX-UHFFFAOYSA-N
MW177.23 g/mol
LogP1.21
Rot. Bonds1

About (2-cyanophenyl)thiourea

(2-cyanophenyl)thiourea (PubChem CID 2763313) has the molecular formula C8H7N3S and a molecular weight of 177.23 g/mol. Its IUPAC name is (2-cyanophenyl)thiourea.

Molecular Properties

Compound Name(2-cyanophenyl)thiourea
PubChem CID2763313
Molecular FormulaC8H7N3S
Molecular Weight177.23 g/mol
Exact Mass177.04
IUPAC Name(2-cyanophenyl)thiourea
SMILESN#Cc1ccccc1NC(N)=S
InChIInChI=1S/C8H7N3S/c9-5-6-3-1-2-4-7(6)11-8(10)12/h1-4H,(H3,10,11,12)
InChIKeyJNKLQFHXYCVOQX-UHFFFAOYSA-N
XLogP1.21
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)thiourea?
The IUPAC name of (2-cyanophenyl)thiourea (CID 2763313) is (2-cyanophenyl)thiourea.
What is the SMILES notation for (2-cyanophenyl)thiourea?
The canonical SMILES for (2-cyanophenyl)thiourea is N#Cc1ccccc1NC(N)=S.
What is the InChIKey of (2-cyanophenyl)thiourea?
The InChIKey is JNKLQFHXYCVOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S/c9-5-6-3-1-2-4-7(6)11-8(10)12/h1-4H,(H3,10,11,12).
What are the key properties of (2-cyanophenyl)thiourea?
(2-cyanophenyl)thiourea has a molecular weight of 177.23 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)thiourea is sourced from PubChem (CID 2763313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).