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

C11H14Cl3N3OS — CID 4039667

IUPAC1-(3-methoxypropyl)-3-(2,4,6-trichloroanilino)thiourea
SMILESCOCCCNC(=S)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H14Cl3N3OS/c1-18-4-2-3-15-11(19)17-16-10-8(13)5-7(12)6-9(10)14/h5-6,16H,2-4H2,1H3,(H2,15,17,19)
InChIKeySEWIPRGBJXDCMD-UHFFFAOYSA-N
MW342.68 g/mol
LogP3.47
Rot. Bonds6

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

1-(3-methoxypropyl)-3-(2,4,6-trichloroanilino)thiourea (PubChem CID 4039667) has the molecular formula C11H14Cl3N3OS and a molecular weight of 342.68 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(2,4,6-trichloroanilino)thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(2,4,6-trichloroanilino)thiourea
PubChem CID4039667
Molecular FormulaC11H14Cl3N3OS
Molecular Weight342.68 g/mol
Exact Mass340.99
IUPAC Name1-(3-methoxypropyl)-3-(2,4,6-trichloroanilino)thiourea
SMILESCOCCCNC(=S)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H14Cl3N3OS/c1-18-4-2-3-15-11(19)17-16-10-8(13)5-7(12)6-9(10)14/h5-6,16H,2-4H2,1H3,(H2,15,17,19)
InChIKeySEWIPRGBJXDCMD-UHFFFAOYSA-N
XLogP3.47
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.68
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-Butyl-3-(2,4,6-trichloroanilino)thiourea
CID 2350012
1-(2-Chloroanilino)-3-prop-2-enylthiourea
CID 2404049
1-(2-Morpholin-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea
CID 2448714
1-(2,4-Dichlorophenyl)-3-(3-hydroxypropylamino)thiourea
CID 2805677
1-Cyclohexyl-3-(2,4,6-trichloroanilino)thiourea
CID 2350004
1-(2-Methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea
CID 2380779
1-(2-Chloroanilino)-3-(2-methoxyethyl)thiourea
CID 2382535
(Methylamino)[2-(2,4,6-trichlorophenyl)hydrazino]methane-1-thione
CID 2432235
1-Propan-2-yl-3-(2,4,6-trichloroanilino)thiourea
CID 2448697
1-(Oxolan-2-ylmethyl)-3-(2,4,6-trichloroanilino)thiourea
CID 3986728
1-(2-Methylprop-2-enyl)-3-(2,4,6-trichloroanilino)thiourea
CID 7942427
1-(2-Chloroanilino)-3-(2-methylprop-2-enyl)thiourea
CID 7942765

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(2,4,6-trichloroanilino)thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-(2,4,6-trichloroanilino)thiourea (CID 4039667) is 1-(3-methoxypropyl)-3-(2,4,6-trichloroanilino)thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(2,4,6-trichloroanilino)thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-(2,4,6-trichloroanilino)thiourea is COCCCNC(=S)NNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-(3-methoxypropyl)-3-(2,4,6-trichloroanilino)thiourea?
The InChIKey is SEWIPRGBJXDCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl3N3OS/c1-18-4-2-3-15-11(19)17-16-10-8(13)5-7(12)6-9(10)14/h5-6,16H,2-4H2,1H3,(H2,15,17,19).
What are the key properties of 1-(3-methoxypropyl)-3-(2,4,6-trichloroanilino)thiourea?
1-(3-methoxypropyl)-3-(2,4,6-trichloroanilino)thiourea has a molecular weight of 342.68 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(2,4,6-trichloroanilino)thiourea is sourced from PubChem (CID 4039667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).