(4-chlorophenyl)thiourea

C7H7ClN2S — CID 735843

IUPAC(4-chlorophenyl)thiourea
SMILESNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C7H7ClN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
InChIKeyXVEFWRUIYOXUGG-UHFFFAOYSA-N
MW186.67 g/mol
LogP2.00
Rot. Bonds1

About (4-chlorophenyl)thiourea

(4-chlorophenyl)thiourea (PubChem CID 735843) has the molecular formula C7H7ClN2S and a molecular weight of 186.67 g/mol. Its IUPAC name is (4-chlorophenyl)thiourea.

Molecular Properties

Compound Name(4-chlorophenyl)thiourea
PubChem CID735843
Molecular FormulaC7H7ClN2S
Molecular Weight186.67 g/mol
Exact Mass186.00
IUPAC Name(4-chlorophenyl)thiourea
SMILESNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C7H7ClN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
InChIKeyXVEFWRUIYOXUGG-UHFFFAOYSA-N
XLogP2.00
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.67
LogP ≤ 52.00
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 (4-chlorophenyl)thiourea?
The IUPAC name of (4-chlorophenyl)thiourea (CID 735843) is (4-chlorophenyl)thiourea.
What is the SMILES notation for (4-chlorophenyl)thiourea?
The canonical SMILES for (4-chlorophenyl)thiourea is NC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)thiourea?
The InChIKey is XVEFWRUIYOXUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11).
What are the key properties of (4-chlorophenyl)thiourea?
(4-chlorophenyl)thiourea has a molecular weight of 186.67 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)thiourea is sourced from PubChem (CID 735843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).