N-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide

C21H27N3O2S — CID 17171497

IUPACN-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(c3cc(C)ccc3C)CC2)c1OC
InChIInChI=1S/C21H27N3O2S/c1-15-8-9-16(2)18(14-15)23-10-12-24(13-11-23)21(27)22-17-6-5-7-19(25-3)20(17)26-4/h5-9,14H,10-13H2,1-4H3,(H,22,27)
InChIKeyNBTJULAQBWQYON-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.84
Rot. Bonds4

About N-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide

N-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide (PubChem CID 17171497) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide
PubChem CID17171497
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(c3cc(C)ccc3C)CC2)c1OC
InChIInChI=1S/C21H27N3O2S/c1-15-8-9-16(2)18(14-15)23-10-12-24(13-11-23)21(27)22-17-6-5-7-19(25-3)20(17)26-4/h5-9,14H,10-13H2,1-4H3,(H,22,27)
InChIKeyNBTJULAQBWQYON-UHFFFAOYSA-N
XLogP3.84
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.84
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-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide
CID 17171473
4-(2-methoxyphenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 797346
4-(2,5-dimethylphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 17171499
4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide
CID 3530283
N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19655205
N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653629
N,4-bis(2-methylphenyl)piperazine-1-carbothioamide
CID 779377
4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17171495
N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 55427013
N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 2204665
N-(5-chloro-2,4-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 3404420
4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide
CID 19655011

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide (CID 17171497) is N-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide is COc1cccc(NC(=S)N2CCN(c3cc(C)ccc3C)CC2)c1OC.
What is the InChIKey of N-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide?
The InChIKey is NBTJULAQBWQYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-15-8-9-16(2)18(14-15)23-10-12-24(13-11-23)21(27)22-17-6-5-7-19(25-3)20(17)26-4/h5-9,14H,10-13H2,1-4H3,(H,22,27).
What are the key properties of N-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide?
N-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide has a molecular weight of 385.53 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17171497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).