1-(oxolan-2-ylmethyl)-3-(2,4,5-trichlorophenyl)thiourea

C12H13Cl3N2OS — CID 2957592

IUPAC1-(oxolan-2-ylmethyl)-3-(2,4,5-trichlorophenyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H13Cl3N2OS/c13-8-4-10(15)11(5-9(8)14)17-12(19)16-6-7-2-1-3-18-7/h4-5,7H,1-3,6H2,(H2,16,17,19)
InChIKeyCLKQVGWEIQPDRP-UHFFFAOYSA-N
MW339.68 g/mol
LogP4.11
Rot. Bonds3

About 1-(oxolan-2-ylmethyl)-3-(2,4,5-trichlorophenyl)thiourea

1-(oxolan-2-ylmethyl)-3-(2,4,5-trichlorophenyl)thiourea (PubChem CID 2957592) has the molecular formula C12H13Cl3N2OS and a molecular weight of 339.68 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-(2,4,5-trichlorophenyl)thiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-(2,4,5-trichlorophenyl)thiourea
PubChem CID2957592
Molecular FormulaC12H13Cl3N2OS
Molecular Weight339.68 g/mol
Exact Mass337.98
IUPAC Name1-(oxolan-2-ylmethyl)-3-(2,4,5-trichlorophenyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H13Cl3N2OS/c13-8-4-10(15)11(5-9(8)14)17-12(19)16-6-7-2-1-3-18-7/h4-5,7H,1-3,6H2,(H2,16,17,19)
InChIKeyCLKQVGWEIQPDRP-UHFFFAOYSA-N
XLogP4.11
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.68
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-(2,4,5-trichlorophenyl)thiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-(2,4,5-trichlorophenyl)thiourea (CID 2957592) is 1-(oxolan-2-ylmethyl)-3-(2,4,5-trichlorophenyl)thiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-(2,4,5-trichlorophenyl)thiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-(2,4,5-trichlorophenyl)thiourea is S=C(NCC1CCCO1)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-(2,4,5-trichlorophenyl)thiourea?
The InChIKey is CLKQVGWEIQPDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N2OS/c13-8-4-10(15)11(5-9(8)14)17-12(19)16-6-7-2-1-3-18-7/h4-5,7H,1-3,6H2,(H2,16,17,19).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-(2,4,5-trichlorophenyl)thiourea?
1-(oxolan-2-ylmethyl)-3-(2,4,5-trichlorophenyl)thiourea has a molecular weight of 339.68 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-(2,4,5-trichlorophenyl)thiourea is sourced from PubChem (CID 2957592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).