[(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

C18H30N4OS — CID 95908880

IUPAC[(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC(C)n1c([C@H]2CCCN(C(=O)C3C(C)(C)C3(C)C)C2)n[nH]c1=S
InChIInChI=1S/C18H30N4OS/c1-11(2)22-14(19-20-16(22)24)12-8-7-9-21(10-12)15(23)13-17(3,4)18(13,5)6/h11-13H,7-10H2,1-6H3,(H,20,24)/t12-/m0/s1
InChIKeyBFIUEDAVNIAXFY-LBPRGKRZSA-N
MW350.53 g/mol
LogP3.91
Rot. Bonds3

About [(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

[(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (PubChem CID 95908880) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is [(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
PubChem CID95908880
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name[(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC(C)n1c([C@H]2CCCN(C(=O)C3C(C)(C)C3(C)C)C2)n[nH]c1=S
InChIInChI=1S/C18H30N4OS/c1-11(2)22-14(19-20-16(22)24)12-8-7-9-21(10-12)15(23)13-17(3,4)18(13,5)6/h11-13H,7-10H2,1-6H3,(H,20,24)/t12-/m0/s1
InChIKeyBFIUEDAVNIAXFY-LBPRGKRZSA-N
XLogP3.91
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.91
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

3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300148
[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 99813936
[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
CID 102556929
(4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 95621167
3,3-dicyclopropyl-1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 99804840
1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine-3-carbothioamide
CID 66478043
(3S)-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine-3-carboxylic acid
CID 81120844
(2S)-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 95289406
1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone
CID 99846130
[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone
CID 99581769
tert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 99808947
tert-butyl 3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 91642978

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The IUPAC name of [(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (CID 95908880) is [(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.
What is the SMILES notation for [(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The canonical SMILES for [(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is CC(C)n1c([C@H]2CCCN(C(=O)C3C(C)(C)C3(C)C)C2)n[nH]c1=S.
What is the InChIKey of [(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The InChIKey is BFIUEDAVNIAXFY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-11(2)22-14(19-20-16(22)24)12-8-7-9-21(10-12)15(23)13-17(3,4)18(13,5)6/h11-13H,7-10H2,1-6H3,(H,20,24)/t12-/m0/s1.
What are the key properties of [(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
[(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone has a molecular weight of 350.53 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is sourced from PubChem (CID 95908880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).