1-(2-methylprop-2-enyl)-3-(2,4,6-trichloroanilino)thiourea

C11H12Cl3N3S — CID 7942427

IUPAC1-(2-methylprop-2-enyl)-3-(2,4,6-trichloroanilino)thiourea
SMILESC=C(C)CNC(=S)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl3N3S/c1-6(2)5-15-11(18)17-16-10-8(13)3-7(12)4-9(10)14/h3-4,16H,1,5H2,2H3,(H2,15,17,18)
InChIKeyJADZCDFDNQUGRC-UHFFFAOYSA-N
MW324.66 g/mol
LogP4.01
Rot. Bonds4

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

1-(2-methylprop-2-enyl)-3-(2,4,6-trichloroanilino)thiourea (PubChem CID 7942427) has the molecular formula C11H12Cl3N3S and a molecular weight of 324.66 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3-(2,4,6-trichloroanilino)thiourea.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-3-(2,4,6-trichloroanilino)thiourea
PubChem CID7942427
Molecular FormulaC11H12Cl3N3S
Molecular Weight324.66 g/mol
Exact Mass322.98
IUPAC Name1-(2-methylprop-2-enyl)-3-(2,4,6-trichloroanilino)thiourea
SMILESC=C(C)CNC(=S)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl3N3S/c1-6(2)5-15-11(18)17-16-10-8(13)3-7(12)4-9(10)14/h3-4,16H,1,5H2,2H3,(H2,15,17,18)
InChIKeyJADZCDFDNQUGRC-UHFFFAOYSA-N
XLogP4.01
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.66
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(2-methylprop-2-enyl)-3-(2,4,6-trichloroanilino)thiourea?
The IUPAC name of 1-(2-methylprop-2-enyl)-3-(2,4,6-trichloroanilino)thiourea (CID 7942427) is 1-(2-methylprop-2-enyl)-3-(2,4,6-trichloroanilino)thiourea.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-3-(2,4,6-trichloroanilino)thiourea?
The canonical SMILES for 1-(2-methylprop-2-enyl)-3-(2,4,6-trichloroanilino)thiourea is C=C(C)CNC(=S)NNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-(2-methylprop-2-enyl)-3-(2,4,6-trichloroanilino)thiourea?
The InChIKey is JADZCDFDNQUGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3N3S/c1-6(2)5-15-11(18)17-16-10-8(13)3-7(12)4-9(10)14/h3-4,16H,1,5H2,2H3,(H2,15,17,18).
What are the key properties of 1-(2-methylprop-2-enyl)-3-(2,4,6-trichloroanilino)thiourea?
1-(2-methylprop-2-enyl)-3-(2,4,6-trichloroanilino)thiourea has a molecular weight of 324.66 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-3-(2,4,6-trichloroanilino)thiourea is sourced from PubChem (CID 7942427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).