(3R)-3-methyl-4-(4-methylphenyl)-N-prop-2-enylpiperazine-1-carbothioamide

C16H23N3S — CID 51390056

IUPAC(3R)-3-methyl-4-(4-methylphenyl)-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(c2ccc(C)cc2)[C@H](C)C1
InChIInChI=1S/C16H23N3S/c1-4-9-17-16(20)18-10-11-19(14(3)12-18)15-7-5-13(2)6-8-15/h4-8,14H,1,9-12H2,2-3H3,(H,17,20)/t14-/m1/s1
InChIKeyHQKNAPUPMHTPSO-CQSZACIVSA-N
MW289.45 g/mol
LogP2.57
Rot. Bonds3

About (3R)-3-methyl-4-(4-methylphenyl)-N-prop-2-enylpiperazine-1-carbothioamide

(3R)-3-methyl-4-(4-methylphenyl)-N-prop-2-enylpiperazine-1-carbothioamide (PubChem CID 51390056) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is (3R)-3-methyl-4-(4-methylphenyl)-N-prop-2-enylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name(3R)-3-methyl-4-(4-methylphenyl)-N-prop-2-enylpiperazine-1-carbothioamide
PubChem CID51390056
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name(3R)-3-methyl-4-(4-methylphenyl)-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(c2ccc(C)cc2)[C@H](C)C1
InChIInChI=1S/C16H23N3S/c1-4-9-17-16(20)18-10-11-19(14(3)12-18)15-7-5-13(2)6-8-15/h4-8,14H,1,9-12H2,2-3H3,(H,17,20)/t14-/m1/s1
InChIKeyHQKNAPUPMHTPSO-CQSZACIVSA-N
XLogP2.57
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-(4-methylphenyl)-N-prop-2-enylpiperazine-1-carbothioamide?
The IUPAC name of (3R)-3-methyl-4-(4-methylphenyl)-N-prop-2-enylpiperazine-1-carbothioamide (CID 51390056) is (3R)-3-methyl-4-(4-methylphenyl)-N-prop-2-enylpiperazine-1-carbothioamide.
What is the SMILES notation for (3R)-3-methyl-4-(4-methylphenyl)-N-prop-2-enylpiperazine-1-carbothioamide?
The canonical SMILES for (3R)-3-methyl-4-(4-methylphenyl)-N-prop-2-enylpiperazine-1-carbothioamide is C=CCNC(=S)N1CCN(c2ccc(C)cc2)[C@H](C)C1.
What is the InChIKey of (3R)-3-methyl-4-(4-methylphenyl)-N-prop-2-enylpiperazine-1-carbothioamide?
The InChIKey is HQKNAPUPMHTPSO-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23N3S/c1-4-9-17-16(20)18-10-11-19(14(3)12-18)15-7-5-13(2)6-8-15/h4-8,14H,1,9-12H2,2-3H3,(H,17,20)/t14-/m1/s1.
What are the key properties of (3R)-3-methyl-4-(4-methylphenyl)-N-prop-2-enylpiperazine-1-carbothioamide?
(3R)-3-methyl-4-(4-methylphenyl)-N-prop-2-enylpiperazine-1-carbothioamide has a molecular weight of 289.45 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-(4-methylphenyl)-N-prop-2-enylpiperazine-1-carbothioamide is sourced from PubChem (CID 51390056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).