1-(4-chlorophenyl)-3-(methylamino)thiourea

C8H10ClN3S — CID 2731358

IUPAC1-(4-chlorophenyl)-3-(methylamino)thiourea
SMILESCNNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C8H10ClN3S/c1-10-12-8(13)11-7-4-2-6(9)3-5-7/h2-5,10H,1H3,(H2,11,12,13)
InChIKeyDFIOICVMUZLOBX-UHFFFAOYSA-N
MW215.71 g/mol
LogP1.76
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(methylamino)thiourea

1-(4-chlorophenyl)-3-(methylamino)thiourea (PubChem CID 2731358) has the molecular formula C8H10ClN3S and a molecular weight of 215.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(methylamino)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(methylamino)thiourea
PubChem CID2731358
Molecular FormulaC8H10ClN3S
Molecular Weight215.71 g/mol
Exact Mass215.03
IUPAC Name1-(4-chlorophenyl)-3-(methylamino)thiourea
SMILESCNNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C8H10ClN3S/c1-10-12-8(13)11-7-4-2-6(9)3-5-7/h2-5,10H,1H3,(H2,11,12,13)
InChIKeyDFIOICVMUZLOBX-UHFFFAOYSA-N
XLogP1.76
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.71
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(4-chlorophenyl)-3-(methylamino)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(methylamino)thiourea (CID 2731358) is 1-(4-chlorophenyl)-3-(methylamino)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(methylamino)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(methylamino)thiourea is CNNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(methylamino)thiourea?
The InChIKey is DFIOICVMUZLOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3S/c1-10-12-8(13)11-7-4-2-6(9)3-5-7/h2-5,10H,1H3,(H2,11,12,13).
What are the key properties of 1-(4-chlorophenyl)-3-(methylamino)thiourea?
1-(4-chlorophenyl)-3-(methylamino)thiourea has a molecular weight of 215.71 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(methylamino)thiourea is sourced from PubChem (CID 2731358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).