1-amino-3-(5-chloro-2-methylphenyl)-1-methylthiourea

C9H12ClN3S — CID 2738048

IUPAC1-amino-3-(5-chloro-2-methylphenyl)-1-methylthiourea
SMILESCc1ccc(Cl)cc1NC(=S)N(C)N
InChIInChI=1S/C9H12ClN3S/c1-6-3-4-7(10)5-8(6)12-9(14)13(2)11/h3-5H,11H2,1-2H3,(H,12,14)
InChIKeyJMMCDCBKCPZBLT-UHFFFAOYSA-N
MW229.74 g/mol
LogP2.15
Rot. Bonds1

About 1-amino-3-(5-chloro-2-methylphenyl)-1-methylthiourea

1-amino-3-(5-chloro-2-methylphenyl)-1-methylthiourea (PubChem CID 2738048) has the molecular formula C9H12ClN3S and a molecular weight of 229.74 g/mol. Its IUPAC name is 1-amino-3-(5-chloro-2-methylphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-amino-3-(5-chloro-2-methylphenyl)-1-methylthiourea
PubChem CID2738048
Molecular FormulaC9H12ClN3S
Molecular Weight229.74 g/mol
Exact Mass229.04
IUPAC Name1-amino-3-(5-chloro-2-methylphenyl)-1-methylthiourea
SMILESCc1ccc(Cl)cc1NC(=S)N(C)N
InChIInChI=1S/C9H12ClN3S/c1-6-3-4-7(10)5-8(6)12-9(14)13(2)11/h3-5H,11H2,1-2H3,(H,12,14)
InChIKeyJMMCDCBKCPZBLT-UHFFFAOYSA-N
XLogP2.15
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.74
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(5-chloro-2-methylphenyl)-1-methylthiourea?
The IUPAC name of 1-amino-3-(5-chloro-2-methylphenyl)-1-methylthiourea (CID 2738048) is 1-amino-3-(5-chloro-2-methylphenyl)-1-methylthiourea.
What is the SMILES notation for 1-amino-3-(5-chloro-2-methylphenyl)-1-methylthiourea?
The canonical SMILES for 1-amino-3-(5-chloro-2-methylphenyl)-1-methylthiourea is Cc1ccc(Cl)cc1NC(=S)N(C)N.
What is the InChIKey of 1-amino-3-(5-chloro-2-methylphenyl)-1-methylthiourea?
The InChIKey is JMMCDCBKCPZBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3S/c1-6-3-4-7(10)5-8(6)12-9(14)13(2)11/h3-5H,11H2,1-2H3,(H,12,14).
What are the key properties of 1-amino-3-(5-chloro-2-methylphenyl)-1-methylthiourea?
1-amino-3-(5-chloro-2-methylphenyl)-1-methylthiourea has a molecular weight of 229.74 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(5-chloro-2-methylphenyl)-1-methylthiourea is sourced from PubChem (CID 2738048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).