N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide

C19H22ClN3OS — CID 19655205

IUPACN-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccccc1N1CCN(C(=S)Nc2cccc(Cl)c2C)CC1
InChIInChI=1S/C19H22ClN3OS/c1-14-15(20)6-5-7-16(14)21-19(25)23-12-10-22(11-13-23)17-8-3-4-9-18(17)24-2/h3-9H,10-13H2,1-2H3,(H,21,25)
InChIKeyWOOUNBCZVZJROV-UHFFFAOYSA-N
MW375.93 g/mol
LogP4.18
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide

N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 19655205) has the molecular formula C19H22ClN3OS and a molecular weight of 375.93 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID19655205
Molecular FormulaC19H22ClN3OS
Molecular Weight375.93 g/mol
Exact Mass375.12
IUPAC NameN-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccccc1N1CCN(C(=S)Nc2cccc(Cl)c2C)CC1
InChIInChI=1S/C19H22ClN3OS/c1-14-15(20)6-5-7-16(14)21-19(25)23-12-10-22(11-13-23)17-8-3-4-9-18(17)24-2/h3-9H,10-13H2,1-2H3,(H,21,25)
InChIKeyWOOUNBCZVZJROV-UHFFFAOYSA-N
XLogP4.18
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.93
LogP ≤ 54.18
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-(2-methoxyphenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 797346
N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 2204665
N-(3-chloro-2-methylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113113082
methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743351
N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 841458
N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 970715
N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 55427013
N-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide
CID 17171497
N-(3-chloro-2-methylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 71901507
N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654969
methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate
CID 54456522
N,4-bis(2-methylphenyl)piperazine-1-carbothioamide
CID 779377

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide (CID 19655205) is N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide is COc1ccccc1N1CCN(C(=S)Nc2cccc(Cl)c2C)CC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is WOOUNBCZVZJROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3OS/c1-14-15(20)6-5-7-16(14)21-19(25)23-12-10-22(11-13-23)17-8-3-4-9-18(17)24-2/h3-9H,10-13H2,1-2H3,(H,21,25).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 375.93 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19655205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).