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

C11H14Cl3N3S — CID 2350012

IUPAC1-butyl-3-(2,4,6-trichloroanilino)thiourea
SMILESCCCCNC(=S)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H14Cl3N3S/c1-2-3-4-15-11(18)17-16-10-8(13)5-7(12)6-9(10)14/h5-6,16H,2-4H2,1H3,(H2,15,17,18)
InChIKeyZNXWAZUVHCSKMI-UHFFFAOYSA-N
MW326.68 g/mol
LogP4.24
Rot. Bonds5

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

1-butyl-3-(2,4,6-trichloroanilino)thiourea (PubChem CID 2350012) has the molecular formula C11H14Cl3N3S and a molecular weight of 326.68 g/mol. Its IUPAC name is 1-butyl-3-(2,4,6-trichloroanilino)thiourea.

Molecular Properties

Compound Name1-butyl-3-(2,4,6-trichloroanilino)thiourea
PubChem CID2350012
Molecular FormulaC11H14Cl3N3S
Molecular Weight326.68 g/mol
Exact Mass325.00
IUPAC Name1-butyl-3-(2,4,6-trichloroanilino)thiourea
SMILESCCCCNC(=S)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H14Cl3N3S/c1-2-3-4-15-11(18)17-16-10-8(13)5-7(12)6-9(10)14/h5-6,16H,2-4H2,1H3,(H2,15,17,18)
InChIKeyZNXWAZUVHCSKMI-UHFFFAOYSA-N
XLogP4.24
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.68
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-Chloroanilino)-3-cyclohexylthiourea
CID 2422676
Hydrazinecarbothioamide, N-(4-chlorophenyl)-2-methyl-
CID 2731358
1-(2,6-Dichloroanilino)-3-ethylurea
CID 2743134
1-(2-Chloroanilino)-3-prop-2-enylthiourea
CID 2404049
1-(4-Chlorophenyl)-4-methylthiosemicarbazide
CID 3031798
1-(3,4-Dichlorophenyl)-4-methylthiosemicarbazide
CID 3031799
1-(2,6-Dichloroanilino)-3-propan-2-ylurea
CID 2743135
3-(4-chloroanilino)-1H-imidazole-2-thione
CID 14922141
1-(2,6-Dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
CID 134094286
1-(2,4,6-Trichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
CID 134101811
1-(2,4-Dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
CID 134102920

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2,4,6-trichloroanilino)thiourea?
The IUPAC name of 1-butyl-3-(2,4,6-trichloroanilino)thiourea (CID 2350012) is 1-butyl-3-(2,4,6-trichloroanilino)thiourea.
What is the SMILES notation for 1-butyl-3-(2,4,6-trichloroanilino)thiourea?
The canonical SMILES for 1-butyl-3-(2,4,6-trichloroanilino)thiourea is CCCCNC(=S)NNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-butyl-3-(2,4,6-trichloroanilino)thiourea?
The InChIKey is ZNXWAZUVHCSKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl3N3S/c1-2-3-4-15-11(18)17-16-10-8(13)5-7(12)6-9(10)14/h5-6,16H,2-4H2,1H3,(H2,15,17,18).
What are the key properties of 1-butyl-3-(2,4,6-trichloroanilino)thiourea?
1-butyl-3-(2,4,6-trichloroanilino)thiourea has a molecular weight of 326.68 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2,4,6-trichloroanilino)thiourea is sourced from PubChem (CID 2350012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).