1-(3-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea

C12H15ClN2OS — CID 2877030

IUPAC1-(3-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1cccc(Cl)c1
InChIInChI=1S/C12H15ClN2OS/c13-9-3-1-4-10(7-9)15-12(17)14-8-11-5-2-6-16-11/h1,3-4,7,11H,2,5-6,8H2,(H2,14,15,17)
InChIKeyPUCJTJJBQLUHQU-UHFFFAOYSA-N
MW270.78 g/mol
LogP2.81
Rot. Bonds3

About 1-(3-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea

1-(3-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 2877030) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID2877030
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC Name1-(3-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1cccc(Cl)c1
InChIInChI=1S/C12H15ClN2OS/c13-9-3-1-4-10(7-9)15-12(17)14-8-11-5-2-6-16-11/h1,3-4,7,11H,2,5-6,8H2,(H2,14,15,17)
InChIKeyPUCJTJJBQLUHQU-UHFFFAOYSA-N
XLogP2.81
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 52.81
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-Phenyl-3-((tetrahydrofuran-2-yl)methyl)thiourea
CID 2867709
1-(3-Chlorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 1592843
N-(3-chlorophenyl)morpholine-4-carbothioamide
CID 876893
1-(3,4-Dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 1760514
N-(3,4-dichlorophenyl)-N'-(tetrahydro-2-furanylmethyl)thiourea
CID 2896483
1-(4-Chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2897805
Thiourea, N-(3-chlorophenyl)-N'-(2-(ethenyloxy)ethyl)-
CID 3078430
N-(3-chloro-4-fluorophenyl)-4-morpholinecarbothioamide
CID 971248
N-(3,5-dichlorophenyl)-N'-(2-hydroxyethyl)thiourea
CID 2729996
4-(3,4-dichlorophenyl)-N-(tetrahydro-2-furanylmethyl)-1-piperazinecarbothioamide
CID 2956116
4-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 3657792
1-(4-Chlorophenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 6467040

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea (CID 2877030) is 1-(3-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea is S=C(NCC1CCCO1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is PUCJTJJBQLUHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c13-9-3-1-4-10(7-9)15-12(17)14-8-11-5-2-6-16-11/h1,3-4,7,11H,2,5-6,8H2,(H2,14,15,17).
What are the key properties of 1-(3-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea?
1-(3-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 270.78 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 2877030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).