1-amino-3-(4-chlorophenyl)-1-methylthiourea

C8H10ClN3S — CID 2060916

IUPAC1-amino-3-(4-chlorophenyl)-1-methylthiourea
SMILESCN(N)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C8H10ClN3S/c1-12(10)8(13)11-7-4-2-6(9)3-5-7/h2-5H,10H2,1H3,(H,11,13)
InChIKeyVRLOSSDSQXUQET-UHFFFAOYSA-N
MW215.71 g/mol
LogP1.84
Rot. Bonds1

About 1-amino-3-(4-chlorophenyl)-1-methylthiourea

1-amino-3-(4-chlorophenyl)-1-methylthiourea (PubChem CID 2060916) has the molecular formula C8H10ClN3S and a molecular weight of 215.71 g/mol. Its IUPAC name is 1-amino-3-(4-chlorophenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-amino-3-(4-chlorophenyl)-1-methylthiourea
PubChem CID2060916
Molecular FormulaC8H10ClN3S
Molecular Weight215.71 g/mol
Exact Mass215.03
IUPAC Name1-amino-3-(4-chlorophenyl)-1-methylthiourea
SMILESCN(N)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C8H10ClN3S/c1-12(10)8(13)11-7-4-2-6(9)3-5-7/h2-5H,10H2,1H3,(H,11,13)
InChIKeyVRLOSSDSQXUQET-UHFFFAOYSA-N
XLogP1.84
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.71
LogP ≤ 51.84
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-(4-chlorophenyl)-1-methylthiourea?
The IUPAC name of 1-amino-3-(4-chlorophenyl)-1-methylthiourea (CID 2060916) is 1-amino-3-(4-chlorophenyl)-1-methylthiourea.
What is the SMILES notation for 1-amino-3-(4-chlorophenyl)-1-methylthiourea?
The canonical SMILES for 1-amino-3-(4-chlorophenyl)-1-methylthiourea is CN(N)C(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-amino-3-(4-chlorophenyl)-1-methylthiourea?
The InChIKey is VRLOSSDSQXUQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3S/c1-12(10)8(13)11-7-4-2-6(9)3-5-7/h2-5H,10H2,1H3,(H,11,13).
What are the key properties of 1-amino-3-(4-chlorophenyl)-1-methylthiourea?
1-amino-3-(4-chlorophenyl)-1-methylthiourea has a molecular weight of 215.71 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-chlorophenyl)-1-methylthiourea is sourced from PubChem (CID 2060916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).