N-(3-chloro-4-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide

C18H21ClN4OS2 — CID 8560220

IUPACN-(3-chloro-4-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide
SMILESCc1csc(CC(=O)N2CCN(C(=S)Nc3ccc(C)c(Cl)c3)CC2)n1
InChIInChI=1S/C18H21ClN4OS2/c1-12-3-4-14(9-15(12)19)21-18(25)23-7-5-22(6-8-23)17(24)10-16-20-13(2)11-26-16/h3-4,9,11H,5-8,10H2,1-2H3,(H,21,25)
InChIKeyJCTBNZUGTFWGFV-UHFFFAOYSA-N
MW408.98 g/mol
LogP3.50
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide

N-(3-chloro-4-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide (PubChem CID 8560220) has the molecular formula C18H21ClN4OS2 and a molecular weight of 408.98 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide
PubChem CID8560220
Molecular FormulaC18H21ClN4OS2
Molecular Weight408.98 g/mol
Exact Mass408.08
IUPAC NameN-(3-chloro-4-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide
SMILESCc1csc(CC(=O)N2CCN(C(=S)Nc3ccc(C)c(Cl)c3)CC2)n1
InChIInChI=1S/C18H21ClN4OS2/c1-12-3-4-14(9-15(12)19)21-18(25)23-7-5-22(6-8-23)17(24)10-16-20-13(2)11-26-16/h3-4,9,11H,5-8,10H2,1-2H3,(H,21,25)
InChIKeyJCTBNZUGTFWGFV-UHFFFAOYSA-N
XLogP3.50
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.98
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
N-(3-chloro-4-methylphenyl)-4-[2-(4-methylphenyl)acetyl]piperazine-1-carboxamide
CID 55768358
N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide
CID 8677257
N-(3-chloro-4-methylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942043
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
(3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide
CID 8669572
N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 3655921
2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide
CID 9097200
N-(3-chloro-4-methylphenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771339
1-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone;hydrochloride
CID 121067613
N-(3-chloro-4-methylphenyl)-3-morpholin-4-yl-3-oxopropanamide
CID 108943529
N-(3-chloro-4-methylphenyl)-4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxamide
CID 55969461

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide (CID 8560220) is N-(3-chloro-4-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide is Cc1csc(CC(=O)N2CCN(C(=S)Nc3ccc(C)c(Cl)c3)CC2)n1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide?
The InChIKey is JCTBNZUGTFWGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4OS2/c1-12-3-4-14(9-15(12)19)21-18(25)23-7-5-22(6-8-23)17(24)10-16-20-13(2)11-26-16/h3-4,9,11H,5-8,10H2,1-2H3,(H,21,25).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide?
N-(3-chloro-4-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide has a molecular weight of 408.98 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide is sourced from PubChem (CID 8560220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).