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

C18H21ClN4OS2 — CID 8560202

IUPACN-(3-chloro-2-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide
SMILESCc1csc(CC(=O)N2CCN(C(=S)Nc3cccc(Cl)c3C)CC2)n1
InChIInChI=1S/C18H21ClN4OS2/c1-12-11-26-16(20-12)10-17(24)22-6-8-23(9-7-22)18(25)21-15-5-3-4-14(19)13(15)2/h3-5,11H,6-10H2,1-2H3,(H,21,25)
InChIKeyLGSYJOPJAWQYGV-UHFFFAOYSA-N
MW408.98 g/mol
LogP3.50
Rot. Bonds3

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

N-(3-chloro-2-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide (PubChem CID 8560202) has the molecular formula C18H21ClN4OS2 and a molecular weight of 408.98 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide
PubChem CID8560202
Molecular FormulaC18H21ClN4OS2
Molecular Weight408.98 g/mol
Exact Mass408.08
IUPAC NameN-(3-chloro-2-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide
SMILESCc1csc(CC(=O)N2CCN(C(=S)Nc3cccc(Cl)c3C)CC2)n1
InChIInChI=1S/C18H21ClN4OS2/c1-12-11-26-16(20-12)10-17(24)22-6-8-23(9-7-22)18(25)21-15-5-3-4-14(19)13(15)2/h3-5,11H,6-10H2,1-2H3,(H,21,25)
InChIKeyLGSYJOPJAWQYGV-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

N-(3-chloro-4-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide
CID 8560220
N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 970715
methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743351
N-(3-chloro-2-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43076989
1-(2,6-dichlorophenyl)-3-(4-methyl-1,3-thiazol-2-yl)propan-2-one
CID 62795300
N-(2,3-dimethylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 110484536
N-(3-chloro-2-methylphenyl)-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetamide
CID 110386650
2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 40796933
N-(3-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944418
2-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]methyl]isoindole-1,3-dione
CID 9324948
N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19655205
N-(3-chloro-2-methylphenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]propanamide
CID 55682346

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide (CID 8560202) is N-(3-chloro-2-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide is Cc1csc(CC(=O)N2CCN(C(=S)Nc3cccc(Cl)c3C)CC2)n1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide?
The InChIKey is LGSYJOPJAWQYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4OS2/c1-12-11-26-16(20-12)10-17(24)22-6-8-23(9-7-22)18(25)21-15-5-3-4-14(19)13(15)2/h3-5,11H,6-10H2,1-2H3,(H,21,25).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide?
N-(3-chloro-2-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-2-methylphenyl)-4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazine-1-carbothioamide is sourced from PubChem (CID 8560202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).