N-[(3S)-1-(2-methanethioylhydrazinyl)-1,2-dioxoheptan-3-yl]cyclohexanecarboxamide

C15H25N3O3S — CID 142188982

IUPACN-[(3S)-1-(2-methanethioylhydrazinyl)-1,2-dioxoheptan-3-yl]cyclohexanecarboxamide
SMILESCCCC[C@H](NC(=O)C1CCCCC1)C(=O)C(=O)NNC=S
InChIInChI=1S/C15H25N3O3S/c1-2-3-9-12(13(19)15(21)18-16-10-22)17-14(20)11-7-5-4-6-8-11/h10-12H,2-9H2,1H3,(H,16,22)(H,17,20)(H,18,21)/t12-/m0/s1
InChIKeyCWNFKQZBPQDYHQ-LBPRGKRZSA-N
MW327.45 g/mol
LogP1.39
Rot. Bonds9

About N-[(3S)-1-(2-methanethioylhydrazinyl)-1,2-dioxoheptan-3-yl]cyclohexanecarboxamide

N-[(3S)-1-(2-methanethioylhydrazinyl)-1,2-dioxoheptan-3-yl]cyclohexanecarboxamide (PubChem CID 142188982) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is N-[(3S)-1-(2-methanethioylhydrazinyl)-1,2-dioxoheptan-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(2-methanethioylhydrazinyl)-1,2-dioxoheptan-3-yl]cyclohexanecarboxamide
PubChem CID142188982
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC NameN-[(3S)-1-(2-methanethioylhydrazinyl)-1,2-dioxoheptan-3-yl]cyclohexanecarboxamide
SMILESCCCC[C@H](NC(=O)C1CCCCC1)C(=O)C(=O)NNC=S
InChIInChI=1S/C15H25N3O3S/c1-2-3-9-12(13(19)15(21)18-16-10-22)17-14(20)11-7-5-4-6-8-11/h10-12H,2-9H2,1H3,(H,16,22)(H,17,20)(H,18,21)/t12-/m0/s1
InChIKeyCWNFKQZBPQDYHQ-LBPRGKRZSA-N
XLogP1.39
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hexan-2-ylcyclohexanecarboxamide
CID 174494551
N-pentan-2-ylcyclohexanecarboxamide
CID 19916603
N-(1-aminohexan-2-yl)cyclohexanecarboxamide
CID 80697500
N-heptan-2-ylcyclopentanecarboxamide
CID 5012700
(2S)-2-(cyclohexanecarbonylamino)-6-(dodecanoylamino)hexanoic acid
CID 101218387
(2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid
CID 120614310
2-(piperidine-4-carbonylamino)hexanoic acid
CID 61160247
2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid
CID 108755127
(2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid
CID 120615417
(2R)-2-(cyclooctanecarbonylamino)hexanedioic acid
CID 107831603
6-(cyclohexanecarbonylamino)-2-methylheptanoic acid
CID 65286195
2-(cycloheptanecarbonylamino)-5-methoxypentanoic acid
CID 81077074

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(2-methanethioylhydrazinyl)-1,2-dioxoheptan-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(3S)-1-(2-methanethioylhydrazinyl)-1,2-dioxoheptan-3-yl]cyclohexanecarboxamide (CID 142188982) is N-[(3S)-1-(2-methanethioylhydrazinyl)-1,2-dioxoheptan-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(3S)-1-(2-methanethioylhydrazinyl)-1,2-dioxoheptan-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(3S)-1-(2-methanethioylhydrazinyl)-1,2-dioxoheptan-3-yl]cyclohexanecarboxamide is CCCC[C@H](NC(=O)C1CCCCC1)C(=O)C(=O)NNC=S.
What is the InChIKey of N-[(3S)-1-(2-methanethioylhydrazinyl)-1,2-dioxoheptan-3-yl]cyclohexanecarboxamide?
The InChIKey is CWNFKQZBPQDYHQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-2-3-9-12(13(19)15(21)18-16-10-22)17-14(20)11-7-5-4-6-8-11/h10-12H,2-9H2,1H3,(H,16,22)(H,17,20)(H,18,21)/t12-/m0/s1.
What are the key properties of N-[(3S)-1-(2-methanethioylhydrazinyl)-1,2-dioxoheptan-3-yl]cyclohexanecarboxamide?
N-[(3S)-1-(2-methanethioylhydrazinyl)-1,2-dioxoheptan-3-yl]cyclohexanecarboxamide has a molecular weight of 327.45 g/mol, XLogP of 1.39, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(2-methanethioylhydrazinyl)-1,2-dioxoheptan-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 142188982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).