(3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide

C21H27N3O2S — CID 2207452

IUPAC(3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(c3ccc(C)cc3)[C@@H](C)C2)cc(OC)c1
InChIInChI=1S/C21H27N3O2S/c1-15-5-7-18(8-6-15)24-10-9-23(14-16(24)2)21(27)22-17-11-19(25-3)13-20(12-17)26-4/h5-8,11-13,16H,9-10,14H2,1-4H3,(H,22,27)/t16-/m0/s1
InChIKeyAJQCGXPWHSCKRJ-INIZCTEOSA-N
MW385.53 g/mol
LogP3.92
Rot. Bonds4

About (3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide

(3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide (PubChem CID 2207452) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is (3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name(3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
PubChem CID2207452
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name(3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(c3ccc(C)cc3)[C@@H](C)C2)cc(OC)c1
InChIInChI=1S/C21H27N3O2S/c1-15-5-7-18(8-6-15)24-10-9-23(14-16(24)2)21(27)22-17-11-19(25-3)13-20(12-17)26-4/h5-8,11-13,16H,9-10,14H2,1-4H3,(H,22,27)/t16-/m0/s1
InChIKeyAJQCGXPWHSCKRJ-INIZCTEOSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 2955625
N-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 17299128
N-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 17269939
(3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 2209070
N-(2,4-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 23987261
(3R)-N-(2,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 2211440
N-(2,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 2957595
3-methyl-4-(4-methylphenyl)-N-naphthalen-1-ylpiperazine-1-carbothioamide
CID 19655324
N-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 19655308
4-(4-methoxyphenyl)-3-methyl-N-(2-phenylphenyl)piperazine-1-carbothioamide
CID 23991043
N-(3,5-dimethoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372757
(3R)-3-methyl-4-(4-methylphenyl)-N-prop-2-enylpiperazine-1-carbothioamide
CID 51390056

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of (3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide (CID 2207452) is (3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for (3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for (3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide is COc1cc(NC(=S)N2CCN(c3ccc(C)cc3)[C@@H](C)C2)cc(OC)c1.
What is the InChIKey of (3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is AJQCGXPWHSCKRJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-15-5-7-18(8-6-15)24-10-9-23(14-16(24)2)21(27)22-17-11-19(25-3)13-20(12-17)26-4/h5-8,11-13,16H,9-10,14H2,1-4H3,(H,22,27)/t16-/m0/s1.
What are the key properties of (3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide?
(3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 385.53 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2207452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).