1-methyl-3-(2,4,6-trichloroanilino)thiourea

C8H8Cl3N3S — CID 2432235

IUPAC1-methyl-3-(2,4,6-trichloroanilino)thiourea
SMILESCNC(=S)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C8H8Cl3N3S/c1-12-8(15)14-13-7-5(10)2-4(9)3-6(7)11/h2-3,13H,1H3,(H2,12,14,15)
InChIKeySCPFVAJEBBGCCD-UHFFFAOYSA-N
MW284.60 g/mol
LogP3.07
Rot. Bonds2

About 1-methyl-3-(2,4,6-trichloroanilino)thiourea

1-methyl-3-(2,4,6-trichloroanilino)thiourea (PubChem CID 2432235) has the molecular formula C8H8Cl3N3S and a molecular weight of 284.60 g/mol. Its IUPAC name is 1-methyl-3-(2,4,6-trichloroanilino)thiourea.

Molecular Properties

Compound Name1-methyl-3-(2,4,6-trichloroanilino)thiourea
PubChem CID2432235
Molecular FormulaC8H8Cl3N3S
Molecular Weight284.60 g/mol
Exact Mass282.95
IUPAC Name1-methyl-3-(2,4,6-trichloroanilino)thiourea
SMILESCNC(=S)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C8H8Cl3N3S/c1-12-8(15)14-13-7-5(10)2-4(9)3-6(7)11/h2-3,13H,1H3,(H2,12,14,15)
InChIKeySCPFVAJEBBGCCD-UHFFFAOYSA-N
XLogP3.07
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.60
LogP ≤ 53.07
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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Related Compounds

4-(2,4,6-Trichlorophenyl)-3-thiosemicarbazide
CID 2760688
1-Butyl-3-(2,4,6-trichloroanilino)thiourea
CID 2350012
1-(2-Chloroanilino)-3-prop-2-enylthiourea
CID 2404049
1-(4-Chlorophenyl)-4-methylthiosemicarbazide
CID 3031798
1-(3,4-Dichlorophenyl)-4-methylthiosemicarbazide
CID 3031799
3-(4-chloroanilino)-1H-imidazole-2-thione
CID 14922141
1-(2,4,6-Trichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
CID 134101811
1-Cyclohexyl-3-(2,4,6-trichloroanilino)thiourea
CID 2350004
1-(2-Methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea
CID 2380779
1-Propan-2-yl-3-(2,4,6-trichloroanilino)thiourea
CID 2448697
Hydrazinecarbothioamide,2-(2-chlorophenyl)-N-methyl-
CID 4643719
1-(2-Methylprop-2-enyl)-3-(2,4,6-trichloroanilino)thiourea
CID 7942427

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2,4,6-trichloroanilino)thiourea?
The IUPAC name of 1-methyl-3-(2,4,6-trichloroanilino)thiourea (CID 2432235) is 1-methyl-3-(2,4,6-trichloroanilino)thiourea.
What is the SMILES notation for 1-methyl-3-(2,4,6-trichloroanilino)thiourea?
The canonical SMILES for 1-methyl-3-(2,4,6-trichloroanilino)thiourea is CNC(=S)NNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-methyl-3-(2,4,6-trichloroanilino)thiourea?
The InChIKey is SCPFVAJEBBGCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl3N3S/c1-12-8(15)14-13-7-5(10)2-4(9)3-6(7)11/h2-3,13H,1H3,(H2,12,14,15).
What are the key properties of 1-methyl-3-(2,4,6-trichloroanilino)thiourea?
1-methyl-3-(2,4,6-trichloroanilino)thiourea has a molecular weight of 284.60 g/mol, XLogP of 3.07, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,4,6-trichloroanilino)thiourea is sourced from PubChem (CID 2432235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).