4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide

C16H25ClN4S — CID 2472217

IUPAC4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=S)NCCN(C)C)CC1
InChIInChI=1S/C16H25ClN4S/c1-13-4-5-14(17)12-15(13)20-8-10-21(11-9-20)16(22)18-6-7-19(2)3/h4-5,12H,6-11H2,1-3H3,(H,18,22)
InChIKeyLZKYADGKJIINDL-UHFFFAOYSA-N
MW340.92 g/mol
LogP2.21
Rot. Bonds4

About 4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide

4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide (PubChem CID 2472217) has the molecular formula C16H25ClN4S and a molecular weight of 340.92 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
PubChem CID2472217
Molecular FormulaC16H25ClN4S
Molecular Weight340.92 g/mol
Exact Mass340.15
IUPAC Name4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=S)NCCN(C)C)CC1
InChIInChI=1S/C16H25ClN4S/c1-13-4-5-14(17)12-15(13)20-8-10-21(11-9-20)16(22)18-6-7-19(2)3/h4-5,12H,6-11H2,1-3H3,(H,18,22)
InChIKeyLZKYADGKJIINDL-UHFFFAOYSA-N
XLogP2.21
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.92
LogP ≤ 52.21
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

4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide
CID 17262773
2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium
CID 2472216
4-(5-chloro-2-methylphenyl)-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide
CID 8660266
4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19655033
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide
CID 19655011
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
N-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 4650727
N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 19629994
N-[2-(dimethylamino)ethyl]-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8681550
methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate
CID 2197219
4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
CID 8727144

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide (CID 2472217) is 4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide is Cc1ccc(Cl)cc1N1CCN(C(=S)NCCN(C)C)CC1.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide?
The InChIKey is LZKYADGKJIINDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4S/c1-13-4-5-14(17)12-15(13)20-8-10-21(11-9-20)16(22)18-6-7-19(2)3/h4-5,12H,6-11H2,1-3H3,(H,18,22).
What are the key properties of 4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide?
4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide has a molecular weight of 340.92 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2472217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).