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

C16H21Cl2N3OS — CID 2956116

IUPAC4-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCC1CCCO1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H21Cl2N3OS/c17-14-4-3-12(10-15(14)18)20-5-7-21(8-6-20)16(23)19-11-13-2-1-9-22-13/h3-4,10,13H,1-2,5-9,11H2,(H,19,23)
InChIKeyCMLGBHJXFXARAD-UHFFFAOYSA-N
MW374.34 g/mol
LogP3.17
Rot. Bonds3

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

4-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 2956116) has the molecular formula C16H21Cl2N3OS and a molecular weight of 374.34 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID2956116
Molecular FormulaC16H21Cl2N3OS
Molecular Weight374.34 g/mol
Exact Mass373.08
IUPAC Name4-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCC1CCCO1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H21Cl2N3OS/c17-14-4-3-12(10-15(14)18)20-5-7-21(8-6-20)16(23)19-11-13-2-1-9-22-13/h3-4,10,13H,1-2,5-9,11H2,(H,19,23)
InChIKeyCMLGBHJXFXARAD-UHFFFAOYSA-N
XLogP3.17
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 53.17
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-ylpropyl)thiourea
CID 1592843
N-(3,4-dichlorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 878979
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
1-(3,4-Dichlorophenyl)-3-[3-(morpholin-4-yl)propyl]thiourea
CID 2243952
N-(3,4-dichlorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 2910436
4-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 3657792
4-(3-chlorophenyl)-N-(3-morpholin-4-ylpropyl)piperazine-1-carbothioamide
CID 8088984

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (CID 2956116) is 4-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is S=C(NCC1CCCO1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is CMLGBHJXFXARAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3OS/c17-14-4-3-12(10-15(14)18)20-5-7-21(8-6-20)16(23)19-11-13-2-1-9-22-13/h3-4,10,13H,1-2,5-9,11H2,(H,19,23).
What are the key properties of 4-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
4-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 374.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2956116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).