N'-hydroxy-2,2-dimethyl-5-(thian-2-ylmethylamino)pentanimidamide

C13H27N3OS — CID 80600323

IUPACN'-hydroxy-2,2-dimethyl-5-(thian-2-ylmethylamino)pentanimidamide
SMILESCC(C)(CCCNCC1CCCCS1)C(N)=NO
InChIInChI=1S/C13H27N3OS/c1-13(2,12(14)16-17)7-5-8-15-10-11-6-3-4-9-18-11/h11,15,17H,3-10H2,1-2H3,(H2,14,16)
InChIKeySNDHPABNMDVZAM-UHFFFAOYSA-N
MW273.45 g/mol
LogP2.41
Rot. Bonds7

About N'-hydroxy-2,2-dimethyl-5-(thian-2-ylmethylamino)pentanimidamide

N'-hydroxy-2,2-dimethyl-5-(thian-2-ylmethylamino)pentanimidamide (PubChem CID 80600323) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is N'-hydroxy-2,2-dimethyl-5-(thian-2-ylmethylamino)pentanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2,2-dimethyl-5-(thian-2-ylmethylamino)pentanimidamide
PubChem CID80600323
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC NameN'-hydroxy-2,2-dimethyl-5-(thian-2-ylmethylamino)pentanimidamide
SMILESCC(C)(CCCNCC1CCCCS1)C(N)=NO
InChIInChI=1S/C13H27N3OS/c1-13(2,12(14)16-17)7-5-8-15-10-11-6-3-4-9-18-11/h11,15,17H,3-10H2,1-2H3,(H2,14,16)
InChIKeySNDHPABNMDVZAM-UHFFFAOYSA-N
XLogP2.41
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-cyclopentylpropylamino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 106011988
N'-hydroxy-2,2-dimethyl-5-[(4-methylcyclohexyl)methylamino]pentanimidamide
CID 77063607
N'-hydroxy-6-[(3-hydroxycyclopentyl)methylamino]-2,2-dimethylhexanimidamide
CID 106136295
N'-hydroxy-2,2-dimethyl-4-[(3-methylcyclohexyl)methylamino]butanimidamide
CID 114130997
N-(thian-2-ylmethyl)hexan-1-amine
CID 80600552
5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063998
5-(butylamino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77064126
N'-hydroxy-2,2-dimethyl-5-[2-(4-methylcyclohexyl)ethylamino]pentanimidamide
CID 77063815
2-(thian-2-ylmethylamino)ethanol
CID 80601199
5-[(2-ethylcyclohexyl)amino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063323
4-(2-cyclobutylethylamino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 104864449
4-[(5-amino-5-hydroxyimino-4,4-dimethylpentyl)amino]butanamide
CID 77063642

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2,2-dimethyl-5-(thian-2-ylmethylamino)pentanimidamide?
The IUPAC name of N'-hydroxy-2,2-dimethyl-5-(thian-2-ylmethylamino)pentanimidamide (CID 80600323) is N'-hydroxy-2,2-dimethyl-5-(thian-2-ylmethylamino)pentanimidamide.
What is the SMILES notation for N'-hydroxy-2,2-dimethyl-5-(thian-2-ylmethylamino)pentanimidamide?
The canonical SMILES for N'-hydroxy-2,2-dimethyl-5-(thian-2-ylmethylamino)pentanimidamide is CC(C)(CCCNCC1CCCCS1)C(N)=NO.
What is the InChIKey of N'-hydroxy-2,2-dimethyl-5-(thian-2-ylmethylamino)pentanimidamide?
The InChIKey is SNDHPABNMDVZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-13(2,12(14)16-17)7-5-8-15-10-11-6-3-4-9-18-11/h11,15,17H,3-10H2,1-2H3,(H2,14,16).
What are the key properties of N'-hydroxy-2,2-dimethyl-5-(thian-2-ylmethylamino)pentanimidamide?
N'-hydroxy-2,2-dimethyl-5-(thian-2-ylmethylamino)pentanimidamide has a molecular weight of 273.45 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2,2-dimethyl-5-(thian-2-ylmethylamino)pentanimidamide is sourced from PubChem (CID 80600323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).