(3R)-3,5,5-trimethyl-N,2-diphenylpyrazolidine-1-carbothioamide

C19H23N3S — CID 778467

IUPAC(3R)-3,5,5-trimethyl-N,2-diphenylpyrazolidine-1-carbothioamide
SMILESC[C@@H]1CC(C)(C)N(C(=S)Nc2ccccc2)N1c1ccccc1
InChIInChI=1S/C19H23N3S/c1-15-14-19(2,3)22(21(15)17-12-8-5-9-13-17)18(23)20-16-10-6-4-7-11-16/h4-13,15H,14H2,1-3H3,(H,20,23)/t15-/m1/s1
InChIKeyXQVIBMGKKZSFPC-OAHLLOKOSA-N
MW325.48 g/mol
LogP4.68
Rot. Bonds2

About (3R)-3,5,5-trimethyl-N,2-diphenylpyrazolidine-1-carbothioamide

(3R)-3,5,5-trimethyl-N,2-diphenylpyrazolidine-1-carbothioamide (PubChem CID 778467) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is (3R)-3,5,5-trimethyl-N,2-diphenylpyrazolidine-1-carbothioamide.

Molecular Properties

Compound Name(3R)-3,5,5-trimethyl-N,2-diphenylpyrazolidine-1-carbothioamide
PubChem CID778467
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC Name(3R)-3,5,5-trimethyl-N,2-diphenylpyrazolidine-1-carbothioamide
SMILESC[C@@H]1CC(C)(C)N(C(=S)Nc2ccccc2)N1c1ccccc1
InChIInChI=1S/C19H23N3S/c1-15-14-19(2,3)22(21(15)17-12-8-5-9-13-17)18(23)20-16-10-6-4-7-11-16/h4-13,15H,14H2,1-3H3,(H,20,23)/t15-/m1/s1
InChIKeyXQVIBMGKKZSFPC-OAHLLOKOSA-N
XLogP4.68
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.68
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

5,5-dimethyl-3-methylidene-N-phenylpyrazolidine-1-carbothioamide
CID 4617182
5-methyl-3-oxo-N-phenylpyrazolidine-1-carbothioamide
CID 3897079
1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide
CID 2215176
3,3-dimethyl-1-N,2-N-diphenyldiaziridine-1,2-dicarboxamide
CID 2831867
(1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide
CID 99129498
3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide
CID 769151
2-methyl-1-N,4-N-diphenylpiperazine-1,4-dicarbothioamide
CID 4085607
3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide
CID 115662460
(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide
CID 785499
4-formyl-2,5-dimethyl-N-phenylpiperazine-1-carbothioamide
CID 3897047
3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide
CID 3003989
N-phenylmorpholine-4-carbothioamide
CID 139054920

Frequently Asked Questions

What is the IUPAC name of (3R)-3,5,5-trimethyl-N,2-diphenylpyrazolidine-1-carbothioamide?
The IUPAC name of (3R)-3,5,5-trimethyl-N,2-diphenylpyrazolidine-1-carbothioamide (CID 778467) is (3R)-3,5,5-trimethyl-N,2-diphenylpyrazolidine-1-carbothioamide.
What is the SMILES notation for (3R)-3,5,5-trimethyl-N,2-diphenylpyrazolidine-1-carbothioamide?
The canonical SMILES for (3R)-3,5,5-trimethyl-N,2-diphenylpyrazolidine-1-carbothioamide is C[C@@H]1CC(C)(C)N(C(=S)Nc2ccccc2)N1c1ccccc1.
What is the InChIKey of (3R)-3,5,5-trimethyl-N,2-diphenylpyrazolidine-1-carbothioamide?
The InChIKey is XQVIBMGKKZSFPC-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23N3S/c1-15-14-19(2,3)22(21(15)17-12-8-5-9-13-17)18(23)20-16-10-6-4-7-11-16/h4-13,15H,14H2,1-3H3,(H,20,23)/t15-/m1/s1.
What are the key properties of (3R)-3,5,5-trimethyl-N,2-diphenylpyrazolidine-1-carbothioamide?
(3R)-3,5,5-trimethyl-N,2-diphenylpyrazolidine-1-carbothioamide has a molecular weight of 325.48 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,5,5-trimethyl-N,2-diphenylpyrazolidine-1-carbothioamide is sourced from PubChem (CID 778467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).