4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide

C21H27N3S — CID 23798679

IUPAC4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(N2CCN(C(=S)Nc3c(C)cccc3C)CC2)c1C
InChIInChI=1S/C21H27N3S/c1-15-7-6-10-19(18(15)4)23-11-13-24(14-12-23)21(25)22-20-16(2)8-5-9-17(20)3/h5-10H,11-14H2,1-4H3,(H,22,25)
InChIKeyAQHBZSJQSVJNSZ-UHFFFAOYSA-N
MW353.54 g/mol
LogP4.44
Rot. Bonds2

About 4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide

4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide (PubChem CID 23798679) has the molecular formula C21H27N3S and a molecular weight of 353.54 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
PubChem CID23798679
Molecular FormulaC21H27N3S
Molecular Weight353.54 g/mol
Exact Mass353.19
IUPAC Name4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(N2CCN(C(=S)Nc3c(C)cccc3C)CC2)c1C
InChIInChI=1S/C21H27N3S/c1-15-7-6-10-19(18(15)4)23-11-13-24(14-12-23)21(25)22-20-16(2)8-5-9-17(20)3/h5-10H,11-14H2,1-4H3,(H,22,25)
InChIKeyAQHBZSJQSVJNSZ-UHFFFAOYSA-N
XLogP4.44
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 54.44
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

4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19655090
4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
CID 23962507
N-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide
CID 17371349
N-(2,6-dimethylphenyl)azepane-1-carbothioamide
CID 4144359
ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate
CID 19655092
N,4-bis(2-methylphenyl)piperazine-1-carbothioamide
CID 779377
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
methyl 2-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19655112
(3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 7765193
(3S,5S)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 7765195
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
methyl 2-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19655115

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide (CID 23798679) is 4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide is Cc1cccc(N2CCN(C(=S)Nc3c(C)cccc3C)CC2)c1C.
What is the InChIKey of 4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide?
The InChIKey is AQHBZSJQSVJNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3S/c1-15-7-6-10-19(18(15)4)23-11-13-24(14-12-23)21(25)22-20-16(2)8-5-9-17(20)3/h5-10H,11-14H2,1-4H3,(H,22,25).
What are the key properties of 4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide?
4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide has a molecular weight of 353.54 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 23798679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).