1-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethyl)thiourea

C12H14Cl2N2OS — CID 2896483

IUPAC1-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2OS/c13-10-4-3-8(6-11(10)14)16-12(18)15-7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7H2,(H2,15,16,18)
InChIKeyZGZISVFFENLHNY-UHFFFAOYSA-N
MW305.23 g/mol
LogP3.46
Rot. Bonds3

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

1-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 2896483) has the molecular formula C12H14Cl2N2OS and a molecular weight of 305.23 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID2896483
Molecular FormulaC12H14Cl2N2OS
Molecular Weight305.23 g/mol
Exact Mass304.02
IUPAC Name1-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2OS/c13-10-4-3-8(6-11(10)14)16-12(18)15-7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7H2,(H2,15,16,18)
InChIKeyZGZISVFFENLHNY-UHFFFAOYSA-N
XLogP3.46
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2877030
N-(3,4-dichlorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 878979
1-(3,4-Dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 1760514
1-(3,4-Dichlorophenyl)-3-(2-hydroxyethyl)thiourea
CID 1935816
1-(4-Chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2897805
Thiourea, N-(3-chlorophenyl)-N'-(2-(ethenyloxy)ethyl)-
CID 3078430
1-(3,4-Dichlorophenyl)-3-[3-(morpholin-4-yl)propyl]thiourea
CID 2243952
4-(3,4-dichlorophenyl)-N-(tetrahydro-2-furanylmethyl)-1-piperazinecarbothioamide
CID 2956116
4-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 3657792
N-(2,3-dichlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 2956113
1-(2-Chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2901435
1-(4-Chloro-phenyl)-3-(tetrahydro-furan-2-ylmethyl)-urea
CID 2788429

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethyl)thiourea (CID 2896483) is 1-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethyl)thiourea is S=C(NCC1CCCO1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is ZGZISVFFENLHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2OS/c13-10-4-3-8(6-11(10)14)16-12(18)15-7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7H2,(H2,15,16,18).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethyl)thiourea?
1-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 305.23 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 2896483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).