N'-[(3S)-1,1-dioxothiolan-3-yl]-N'-phenyladamantane-1-carbohydrazide

C21H28N2O3S — CID 7689997

IUPACN'-[(3S)-1,1-dioxothiolan-3-yl]-N'-phenyladamantane-1-carbohydrazide
SMILESO=C(NN(c1ccccc1)[C@H]1CCS(=O)(=O)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28N2O3S/c24-20(21-11-15-8-16(12-21)10-17(9-15)13-21)22-23(18-4-2-1-3-5-18)19-6-7-27(25,26)14-19/h1-5,15-17,19H,6-14H2,(H,22,24)/t15?,16?,17?,19-,21?/m0/s1
InChIKeyZSAOKDICTJFINC-ILCGBQQYSA-N
MW388.53 g/mol
LogP2.93
Rot. Bonds4

About N'-[(3S)-1,1-dioxothiolan-3-yl]-N'-phenyladamantane-1-carbohydrazide

N'-[(3S)-1,1-dioxothiolan-3-yl]-N'-phenyladamantane-1-carbohydrazide (PubChem CID 7689997) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is N'-[(3S)-1,1-dioxothiolan-3-yl]-N'-phenyladamantane-1-carbohydrazide.

Molecular Properties

Compound NameN'-[(3S)-1,1-dioxothiolan-3-yl]-N'-phenyladamantane-1-carbohydrazide
PubChem CID7689997
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC NameN'-[(3S)-1,1-dioxothiolan-3-yl]-N'-phenyladamantane-1-carbohydrazide
SMILESO=C(NN(c1ccccc1)[C@H]1CCS(=O)(=O)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28N2O3S/c24-20(21-11-15-8-16(12-21)10-17(9-15)13-21)22-23(18-4-2-1-3-5-18)19-6-7-27(25,26)14-19/h1-5,15-17,19H,6-14H2,(H,22,24)/t15?,16?,17?,19-,21?/m0/s1
InChIKeyZSAOKDICTJFINC-ILCGBQQYSA-N
XLogP2.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid
CID 60838391
N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]-N-phenyladamantane-1-carboxamide
CID 4686994
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 129420593
N-(benzenecarbonothioyl)adamantane-1-carboxamide
CID 135032274
N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)adamantane-1-carboxamide
CID 6616573
1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea
CID 18883799
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-methyl-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 108978590
2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
CID 47018357
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863244
2-benzylsulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7377168
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-pyridin-2-ylacetamide
CID 47164063
N-(1,1-dioxothiolan-3-yl)-N'-ethylbenzohydrazide
CID 102566727

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-1,1-dioxothiolan-3-yl]-N'-phenyladamantane-1-carbohydrazide?
The IUPAC name of N'-[(3S)-1,1-dioxothiolan-3-yl]-N'-phenyladamantane-1-carbohydrazide (CID 7689997) is N'-[(3S)-1,1-dioxothiolan-3-yl]-N'-phenyladamantane-1-carbohydrazide.
What is the SMILES notation for N'-[(3S)-1,1-dioxothiolan-3-yl]-N'-phenyladamantane-1-carbohydrazide?
The canonical SMILES for N'-[(3S)-1,1-dioxothiolan-3-yl]-N'-phenyladamantane-1-carbohydrazide is O=C(NN(c1ccccc1)[C@H]1CCS(=O)(=O)C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-[(3S)-1,1-dioxothiolan-3-yl]-N'-phenyladamantane-1-carbohydrazide?
The InChIKey is ZSAOKDICTJFINC-ILCGBQQYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c24-20(21-11-15-8-16(12-21)10-17(9-15)13-21)22-23(18-4-2-1-3-5-18)19-6-7-27(25,26)14-19/h1-5,15-17,19H,6-14H2,(H,22,24)/t15?,16?,17?,19-,21?/m0/s1.
What are the key properties of N'-[(3S)-1,1-dioxothiolan-3-yl]-N'-phenyladamantane-1-carbohydrazide?
N'-[(3S)-1,1-dioxothiolan-3-yl]-N'-phenyladamantane-1-carbohydrazide has a molecular weight of 388.53 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-1,1-dioxothiolan-3-yl]-N'-phenyladamantane-1-carbohydrazide is sourced from PubChem (CID 7689997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).