(3-methylphenyl)thiourea

C8H10N2S — CID 701727

IUPAC(3-methylphenyl)thiourea
SMILESCc1cccc(NC(N)=S)c1
InChIInChI=1S/C8H10N2S/c1-6-3-2-4-7(5-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
InChIKeyJODPVHLKQIOIIW-UHFFFAOYSA-N
MW166.25 g/mol
LogP1.65
Rot. Bonds1

About (3-methylphenyl)thiourea

(3-methylphenyl)thiourea (PubChem CID 701727) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is (3-methylphenyl)thiourea.

Molecular Properties

Compound Name(3-methylphenyl)thiourea
PubChem CID701727
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name(3-methylphenyl)thiourea
SMILESCc1cccc(NC(N)=S)c1
InChIInChI=1S/C8H10N2S/c1-6-3-2-4-7(5-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
InChIKeyJODPVHLKQIOIIW-UHFFFAOYSA-N
XLogP1.65
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 (3-methylphenyl)thiourea?
The IUPAC name of (3-methylphenyl)thiourea (CID 701727) is (3-methylphenyl)thiourea.
What is the SMILES notation for (3-methylphenyl)thiourea?
The canonical SMILES for (3-methylphenyl)thiourea is Cc1cccc(NC(N)=S)c1.
What is the InChIKey of (3-methylphenyl)thiourea?
The InChIKey is JODPVHLKQIOIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c1-6-3-2-4-7(5-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11).
What are the key properties of (3-methylphenyl)thiourea?
(3-methylphenyl)thiourea has a molecular weight of 166.25 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)thiourea is sourced from PubChem (CID 701727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).