1-[(4-chlorophenyl)methyl]-3-methylthiourea

C9H11ClN2S — CID 799744

IUPAC1-[(4-chlorophenyl)methyl]-3-methylthiourea
SMILESCNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C9H11ClN2S/c1-11-9(13)12-6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3,(H2,11,12,13)
InChIKeyNXQQJBKSBQZOSR-UHFFFAOYSA-N
MW214.72 g/mol
LogP1.93
Rot. Bonds2

About 1-[(4-chlorophenyl)methyl]-3-methylthiourea

1-[(4-chlorophenyl)methyl]-3-methylthiourea (PubChem CID 799744) has the molecular formula C9H11ClN2S and a molecular weight of 214.72 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-methylthiourea
PubChem CID799744
Molecular FormulaC9H11ClN2S
Molecular Weight214.72 g/mol
Exact Mass214.03
IUPAC Name1-[(4-chlorophenyl)methyl]-3-methylthiourea
SMILESCNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C9H11ClN2S/c1-11-9(13)12-6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3,(H2,11,12,13)
InChIKeyNXQQJBKSBQZOSR-UHFFFAOYSA-N
XLogP1.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 51.93
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 1-[(4-chlorophenyl)methyl]-3-methylthiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-methylthiourea (CID 799744) is 1-[(4-chlorophenyl)methyl]-3-methylthiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-methylthiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-methylthiourea is CNC(=S)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-methylthiourea?
The InChIKey is NXQQJBKSBQZOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2S/c1-11-9(13)12-6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3,(H2,11,12,13).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-methylthiourea?
1-[(4-chlorophenyl)methyl]-3-methylthiourea has a molecular weight of 214.72 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-methylthiourea is sourced from PubChem (CID 799744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).