(4-chlorophenyl)methylsulfanylurea

C8H9ClN2OS — CID 22164940

IUPAC(4-chlorophenyl)methylsulfanylurea
SMILESNC(=O)NSCc1ccc(Cl)cc1
InChIInChI=1S/C8H9ClN2OS/c9-7-3-1-6(2-4-7)5-13-11-8(10)12/h1-4H,5H2,(H3,10,11,12)
InChIKeyPOSIUFHAWIKZQB-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.16
Rot. Bonds3

About (4-chlorophenyl)methylsulfanylurea

(4-chlorophenyl)methylsulfanylurea (PubChem CID 22164940) has the molecular formula C8H9ClN2OS and a molecular weight of 216.69 g/mol. Its IUPAC name is (4-chlorophenyl)methylsulfanylurea.

Molecular Properties

Compound Name(4-chlorophenyl)methylsulfanylurea
PubChem CID22164940
Molecular FormulaC8H9ClN2OS
Molecular Weight216.69 g/mol
Exact Mass216.01
IUPAC Name(4-chlorophenyl)methylsulfanylurea
SMILESNC(=O)NSCc1ccc(Cl)cc1
InChIInChI=1S/C8H9ClN2OS/c9-7-3-1-6(2-4-7)5-13-11-8(10)12/h1-4H,5H2,(H3,10,11,12)
InChIKeyPOSIUFHAWIKZQB-UHFFFAOYSA-N
XLogP2.16
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methylsulfanylurea?
The IUPAC name of (4-chlorophenyl)methylsulfanylurea (CID 22164940) is (4-chlorophenyl)methylsulfanylurea.
What is the SMILES notation for (4-chlorophenyl)methylsulfanylurea?
The canonical SMILES for (4-chlorophenyl)methylsulfanylurea is NC(=O)NSCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methylsulfanylurea?
The InChIKey is POSIUFHAWIKZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2OS/c9-7-3-1-6(2-4-7)5-13-11-8(10)12/h1-4H,5H2,(H3,10,11,12).
What are the key properties of (4-chlorophenyl)methylsulfanylurea?
(4-chlorophenyl)methylsulfanylurea has a molecular weight of 216.69 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methylsulfanylurea is sourced from PubChem (CID 22164940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).