N-(2-chlorophenyl)-4-ethylpiperazine-1-carbothioamide

C13H18ClN3S — CID 1311229

IUPACN-(2-chlorophenyl)-4-ethylpiperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)Nc2ccccc2Cl)CC1
InChIInChI=1S/C13H18ClN3S/c1-2-16-7-9-17(10-8-16)13(18)15-12-6-4-3-5-11(12)14/h3-6H,2,7-10H2,1H3,(H,15,18)
InChIKeyFPABHTSDGVPKCF-UHFFFAOYSA-N
MW283.83 g/mol
LogP2.67
Rot. Bonds2

About N-(2-chlorophenyl)-4-ethylpiperazine-1-carbothioamide

N-(2-chlorophenyl)-4-ethylpiperazine-1-carbothioamide (PubChem CID 1311229) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-ethylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-ethylpiperazine-1-carbothioamide
PubChem CID1311229
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC NameN-(2-chlorophenyl)-4-ethylpiperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)Nc2ccccc2Cl)CC1
InChIInChI=1S/C13H18ClN3S/c1-2-16-7-9-17(10-8-16)13(18)15-12-6-4-3-5-11(12)14/h3-6H,2,7-10H2,1H3,(H,15,18)
InChIKeyFPABHTSDGVPKCF-UHFFFAOYSA-N
XLogP2.67
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Chlorophenyl)thiourea
CID 737139
1-(2-Chlorophenyl)piperazine
CID 415628
3-(4-Chlorophenyl)-1,1-dimethyl-2-thiourea
CID 2731043
1-(2-Chlorophenyl)imidazoline-2-thione
CID 2757789
1-(2-Chlorophenylcarbamoyl)-2-methylpiperidine
CID 3136155
N-phenylpiperidine-1-carbothioamide
CID 698365
N-(4-chlorophenyl)-N'-cyclohexylthiourea
CID 709206
N-(3-chlorophenyl)-N'-cyclohexylthiourea
CID 826728
N-(3,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide
CID 841861
N-(4-chlorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 841905
N-(3-chlorophenyl)-4-methyl-1-piperazinecarbothioamide
CID 881841
N-(2,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide
CID 881854

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-ethylpiperazine-1-carbothioamide?
The IUPAC name of N-(2-chlorophenyl)-4-ethylpiperazine-1-carbothioamide (CID 1311229) is N-(2-chlorophenyl)-4-ethylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-ethylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2-chlorophenyl)-4-ethylpiperazine-1-carbothioamide is CCN1CCN(C(=S)Nc2ccccc2Cl)CC1.
What is the InChIKey of N-(2-chlorophenyl)-4-ethylpiperazine-1-carbothioamide?
The InChIKey is FPABHTSDGVPKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3S/c1-2-16-7-9-17(10-8-16)13(18)15-12-6-4-3-5-11(12)14/h3-6H,2,7-10H2,1H3,(H,15,18).
What are the key properties of N-(2-chlorophenyl)-4-ethylpiperazine-1-carbothioamide?
N-(2-chlorophenyl)-4-ethylpiperazine-1-carbothioamide has a molecular weight of 283.83 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-ethylpiperazine-1-carbothioamide is sourced from PubChem (CID 1311229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).