(3-chloro-4-methylphenyl)thiourea

C8H9ClN2S — CID 2757701

IUPAC(3-chloro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(N)=S)cc1Cl
InChIInChI=1S/C8H9ClN2S/c1-5-2-3-6(4-7(5)9)11-8(10)12/h2-4H,1H3,(H3,10,11,12)
InChIKeyWOUSOFAZMILXJW-UHFFFAOYSA-N
MW200.69 g/mol
LogP2.30
Rot. Bonds1

About (3-chloro-4-methylphenyl)thiourea

(3-chloro-4-methylphenyl)thiourea (PubChem CID 2757701) has the molecular formula C8H9ClN2S and a molecular weight of 200.69 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)thiourea.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)thiourea
PubChem CID2757701
Molecular FormulaC8H9ClN2S
Molecular Weight200.69 g/mol
Exact Mass200.02
IUPAC Name(3-chloro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(N)=S)cc1Cl
InChIInChI=1S/C8H9ClN2S/c1-5-2-3-6(4-7(5)9)11-8(10)12/h2-4H,1H3,(H3,10,11,12)
InChIKeyWOUSOFAZMILXJW-UHFFFAOYSA-N
XLogP2.30
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 52.30
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-chloro-4-methylphenyl)thiourea?
The IUPAC name of (3-chloro-4-methylphenyl)thiourea (CID 2757701) is (3-chloro-4-methylphenyl)thiourea.
What is the SMILES notation for (3-chloro-4-methylphenyl)thiourea?
The canonical SMILES for (3-chloro-4-methylphenyl)thiourea is Cc1ccc(NC(N)=S)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl)thiourea?
The InChIKey is WOUSOFAZMILXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2S/c1-5-2-3-6(4-7(5)9)11-8(10)12/h2-4H,1H3,(H3,10,11,12).
What are the key properties of (3-chloro-4-methylphenyl)thiourea?
(3-chloro-4-methylphenyl)thiourea has a molecular weight of 200.69 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)thiourea is sourced from PubChem (CID 2757701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).