(3R)-N'-(adamantane-2-carbonyl)-1,1-dioxothiolane-3-carbohydrazide

C16H24N2O4S — CID 94434539

IUPAC(3R)-N'-(adamantane-2-carbonyl)-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(NNC(=O)[C@H]1CCS(=O)(=O)C1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H24N2O4S/c19-15(11-1-2-23(21,22)8-11)17-18-16(20)14-12-4-9-3-10(6-12)7-13(14)5-9/h9-14H,1-8H2,(H,17,19)(H,18,20)/t9?,10?,11-,12?,13?,14?/m0/s1
InChIKeyPBZVLHDSUOCRPJ-FZLVIXCJSA-N
MW340.45 g/mol
LogP0.64
Rot. Bonds2

About (3R)-N'-(adamantane-2-carbonyl)-1,1-dioxothiolane-3-carbohydrazide

(3R)-N'-(adamantane-2-carbonyl)-1,1-dioxothiolane-3-carbohydrazide (PubChem CID 94434539) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is (3R)-N'-(adamantane-2-carbonyl)-1,1-dioxothiolane-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-(adamantane-2-carbonyl)-1,1-dioxothiolane-3-carbohydrazide
PubChem CID94434539
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name(3R)-N'-(adamantane-2-carbonyl)-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(NNC(=O)[C@H]1CCS(=O)(=O)C1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H24N2O4S/c19-15(11-1-2-23(21,22)8-11)17-18-16(20)14-12-4-9-3-10(6-12)7-13(14)5-9/h9-14H,1-8H2,(H,17,19)(H,18,20)/t9?,10?,11-,12?,13?,14?/m0/s1
InChIKeyPBZVLHDSUOCRPJ-FZLVIXCJSA-N
XLogP0.64
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,1-dioxothiolane-3-carboxamide
CID 98600161
(3S)-1,1-dioxo-N'-(2,3,4,5,6-pentafluorophenyl)thiolane-3-carbohydrazide
CID 9089043
(3R)-N',N'-dimethyl-1,1-dioxothiolane-3-carbohydrazide
CID 9092671
N-cyano-1,1-dioxothiolane-3-carboxamide
CID 79195189
N-[2-[2-[(3R)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]benzamide
CID 9082212
3-[(1,1-dioxothiolane-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66032305
(3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide
CID 8843976
N-(4-hydroxycyclohexyl)-1,1-dioxothiolane-3-carboxamide
CID 43392962
(3R)-N'-[4-(1,3-dithian-2-yl)benzoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9142044
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiolane-3-carboxamide
CID 64912129
(3S)-1,1-dioxo-N'-(2,3,5,6-tetramethylphenyl)sulfonylthiolane-3-carbohydrazide
CID 8843843
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-(adamantane-2-carbonyl)-1,1-dioxothiolane-3-carbohydrazide?
The IUPAC name of (3R)-N'-(adamantane-2-carbonyl)-1,1-dioxothiolane-3-carbohydrazide (CID 94434539) is (3R)-N'-(adamantane-2-carbonyl)-1,1-dioxothiolane-3-carbohydrazide.
What is the SMILES notation for (3R)-N'-(adamantane-2-carbonyl)-1,1-dioxothiolane-3-carbohydrazide?
The canonical SMILES for (3R)-N'-(adamantane-2-carbonyl)-1,1-dioxothiolane-3-carbohydrazide is O=C(NNC(=O)[C@H]1CCS(=O)(=O)C1)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of (3R)-N'-(adamantane-2-carbonyl)-1,1-dioxothiolane-3-carbohydrazide?
The InChIKey is PBZVLHDSUOCRPJ-FZLVIXCJSA-N. The full InChI is InChI=1S/C16H24N2O4S/c19-15(11-1-2-23(21,22)8-11)17-18-16(20)14-12-4-9-3-10(6-12)7-13(14)5-9/h9-14H,1-8H2,(H,17,19)(H,18,20)/t9?,10?,11-,12?,13?,14?/m0/s1.
What are the key properties of (3R)-N'-(adamantane-2-carbonyl)-1,1-dioxothiolane-3-carbohydrazide?
(3R)-N'-(adamantane-2-carbonyl)-1,1-dioxothiolane-3-carbohydrazide has a molecular weight of 340.45 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-(adamantane-2-carbonyl)-1,1-dioxothiolane-3-carbohydrazide is sourced from PubChem (CID 94434539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).