1-(oxolan-2-ylmethyl)-3-(2,4,6-trichloroanilino)thiourea

C12H14Cl3N3OS — CID 3986728

IUPAC1-(oxolan-2-ylmethyl)-3-(2,4,6-trichloroanilino)thiourea
SMILESS=C(NCC1CCCO1)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl3N3OS/c13-7-4-9(14)11(10(15)5-7)17-18-12(20)16-6-8-2-1-3-19-8/h4-5,8,17H,1-3,6H2,(H2,16,18,20)
InChIKeyBMYWWESLNJDNCA-UHFFFAOYSA-N
MW354.69 g/mol
LogP3.62
Rot. Bonds4

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

1-(oxolan-2-ylmethyl)-3-(2,4,6-trichloroanilino)thiourea (PubChem CID 3986728) has the molecular formula C12H14Cl3N3OS and a molecular weight of 354.69 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-(2,4,6-trichloroanilino)thiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-(2,4,6-trichloroanilino)thiourea
PubChem CID3986728
Molecular FormulaC12H14Cl3N3OS
Molecular Weight354.69 g/mol
Exact Mass352.99
IUPAC Name1-(oxolan-2-ylmethyl)-3-(2,4,6-trichloroanilino)thiourea
SMILESS=C(NCC1CCCO1)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl3N3OS/c13-7-4-9(14)11(10(15)5-7)17-18-12(20)16-6-8-2-1-3-19-8/h4-5,8,17H,1-3,6H2,(H2,16,18,20)
InChIKeyBMYWWESLNJDNCA-UHFFFAOYSA-N
XLogP3.62
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.69
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(oxolan-2-ylmethyl)-3-(2,4,6-trichloroanilino)thiourea 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-(3,5-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8658316
1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 43384857
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47102501
1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7470120
1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799811
1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 2210028
1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133219907
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8676585
1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 17373498
1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4511223

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-(2,4,6-trichloroanilino)thiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-(2,4,6-trichloroanilino)thiourea (CID 3986728) is 1-(oxolan-2-ylmethyl)-3-(2,4,6-trichloroanilino)thiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-(2,4,6-trichloroanilino)thiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-(2,4,6-trichloroanilino)thiourea is S=C(NCC1CCCO1)NNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-(2,4,6-trichloroanilino)thiourea?
The InChIKey is BMYWWESLNJDNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3N3OS/c13-7-4-9(14)11(10(15)5-7)17-18-12(20)16-6-8-2-1-3-19-8/h4-5,8,17H,1-3,6H2,(H2,16,18,20).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-(2,4,6-trichloroanilino)thiourea?
1-(oxolan-2-ylmethyl)-3-(2,4,6-trichloroanilino)thiourea has a molecular weight of 354.69 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-(2,4,6-trichloroanilino)thiourea is sourced from PubChem (CID 3986728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).