1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-phenylthiourea

C12H10Cl3N5S — CID 3032881

IUPAC1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-phenylthiourea
SMILESCc1nc(NC(=S)Nc2ccccc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C12H10Cl3N5S/c1-7-16-9(12(13,14)15)19-10(17-7)20-11(21)18-8-5-3-2-4-6-8/h2-6H,1H3,(H2,16,17,18,19,20,21)
InChIKeyZXBDGNNCKAOROX-UHFFFAOYSA-N
MW362.67 g/mol
LogP3.82
Rot. Bonds2

About 1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-phenylthiourea

1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-phenylthiourea (PubChem CID 3032881) has the molecular formula C12H10Cl3N5S and a molecular weight of 362.67 g/mol. Its IUPAC name is 1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-phenylthiourea
PubChem CID3032881
Molecular FormulaC12H10Cl3N5S
Molecular Weight362.67 g/mol
Exact Mass360.97
IUPAC Name1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-phenylthiourea
SMILESCc1nc(NC(=S)Nc2ccccc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C12H10Cl3N5S/c1-7-16-9(12(13,14)15)19-10(17-7)20-11(21)18-8-5-3-2-4-6-8/h2-6H,1H3,(H2,16,17,18,19,20,21)
InChIKeyZXBDGNNCKAOROX-UHFFFAOYSA-N
XLogP3.82
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.67
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-phenylthiourea with MolForge

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

Launch Full Analysis

Related Compounds

1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-phenylthiourea
CID 3032486
1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea
CID 3654028
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-phenylthiourea
CID 852667
3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid
CID 3499643
1-(3-methyl-2-pyridinyl)-3-phenylthiourea
CID 782010
1-(2-methylsulfanylphenyl)-3-phenylthiourea
CID 17281496
1-(4-aminophenyl)-3-phenylthiourea
CID 4566503
1-(methylamino)-3-phenylthiourea
CID 13456646
1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea
CID 5470588
1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea
CID 131990820

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-phenylthiourea?
The IUPAC name of 1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-phenylthiourea (CID 3032881) is 1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-phenylthiourea?
The canonical SMILES for 1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-phenylthiourea is Cc1nc(NC(=S)Nc2ccccc2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-phenylthiourea?
The InChIKey is ZXBDGNNCKAOROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3N5S/c1-7-16-9(12(13,14)15)19-10(17-7)20-11(21)18-8-5-3-2-4-6-8/h2-6H,1H3,(H2,16,17,18,19,20,21).
What are the key properties of 1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-phenylthiourea?
1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-phenylthiourea has a molecular weight of 362.67 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-phenylthiourea is sourced from PubChem (CID 3032881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).