4-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide

C16H22ClN3OS — CID 3657792

IUPAC4-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCC1CCCO1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H22ClN3OS/c17-13-3-1-4-14(11-13)19-6-8-20(9-7-19)16(22)18-12-15-5-2-10-21-15/h1,3-4,11,15H,2,5-10,12H2,(H,18,22)
InChIKeyCMZPZHFYNMSOMQ-UHFFFAOYSA-N
MW339.89 g/mol
LogP2.52
Rot. Bonds3

About 4-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide

4-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 3657792) has the molecular formula C16H22ClN3OS and a molecular weight of 339.89 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID3657792
Molecular FormulaC16H22ClN3OS
Molecular Weight339.89 g/mol
Exact Mass339.12
IUPAC Name4-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCC1CCCO1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H22ClN3OS/c17-13-3-1-4-14(11-13)19-6-8-20(9-7-19)16(22)18-12-15-5-2-10-21-15/h1,3-4,11,15H,2,5-10,12H2,(H,18,22)
InChIKeyCMZPZHFYNMSOMQ-UHFFFAOYSA-N
XLogP2.52
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-chlorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 841905
N-(4-chloro-2-fluorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 714364
1-(3-Chlorophenyl)-3-[3-(morpholin-4-yl)propyl]thiourea
CID 1592843
N-(3-chlorophenyl)morpholine-4-carbothioamide
CID 876893
N-(3,4-dichlorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 878979
N-(3,4-dichlorophenyl)-N'-(tetrahydro-2-furanylmethyl)thiourea
CID 2896483
1-(4-Chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2897805
1-(2,4-Dichlorophenyl)-3-[2-(morpholin-4-yl)ethyl]thiourea
CID 880381
1-(2-Chlorophenyl)-3-[2-(morpholin-4-yl)ethyl]thiourea
CID 883252
N-(2-chlorophenyl)morpholine-4-carbothioamide
CID 883416
N-(3-chloro-4-fluorophenyl)morpholine-4-carbothioamide
CID 971248

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (CID 3657792) is 4-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is S=C(NCC1CCCO1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is CMZPZHFYNMSOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3OS/c17-13-3-1-4-14(11-13)19-6-8-20(9-7-19)16(22)18-12-15-5-2-10-21-15/h1,3-4,11,15H,2,5-10,12H2,(H,18,22).
What are the key properties of 4-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
4-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 339.89 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3657792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).