1-(4-fluoro-3-methylphenyl)-3-(methylamino)thiourea

C9H12FN3S — CID 2731639

IUPAC1-(4-fluoro-3-methylphenyl)-3-(methylamino)thiourea
SMILESCNNC(=S)Nc1ccc(F)c(C)c1
InChIInChI=1S/C9H12FN3S/c1-6-5-7(3-4-8(6)10)12-9(14)13-11-2/h3-5,11H,1-2H3,(H2,12,13,14)
InChIKeyUWITXGPXYNHWJN-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.55
Rot. Bonds2

About 1-(4-fluoro-3-methylphenyl)-3-(methylamino)thiourea

1-(4-fluoro-3-methylphenyl)-3-(methylamino)thiourea (PubChem CID 2731639) has the molecular formula C9H12FN3S and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-3-(methylamino)thiourea.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-3-(methylamino)thiourea
PubChem CID2731639
Molecular FormulaC9H12FN3S
Molecular Weight213.28 g/mol
Exact Mass213.07
IUPAC Name1-(4-fluoro-3-methylphenyl)-3-(methylamino)thiourea
SMILESCNNC(=S)Nc1ccc(F)c(C)c1
InChIInChI=1S/C9H12FN3S/c1-6-5-7(3-4-8(6)10)12-9(14)13-11-2/h3-5,11H,1-2H3,(H2,12,13,14)
InChIKeyUWITXGPXYNHWJN-UHFFFAOYSA-N
XLogP1.55
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.55
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'}

Analyze 1-(4-fluoro-3-methylphenyl)-3-(methylamino)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-3-(methylamino)thiourea?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-3-(methylamino)thiourea (CID 2731639) is 1-(4-fluoro-3-methylphenyl)-3-(methylamino)thiourea.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-3-(methylamino)thiourea?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-3-(methylamino)thiourea is CNNC(=S)Nc1ccc(F)c(C)c1.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-3-(methylamino)thiourea?
The InChIKey is UWITXGPXYNHWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3S/c1-6-5-7(3-4-8(6)10)12-9(14)13-11-2/h3-5,11H,1-2H3,(H2,12,13,14).
What are the key properties of 1-(4-fluoro-3-methylphenyl)-3-(methylamino)thiourea?
1-(4-fluoro-3-methylphenyl)-3-(methylamino)thiourea has a molecular weight of 213.28 g/mol, XLogP of 1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-3-(methylamino)thiourea is sourced from PubChem (CID 2731639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).