hydroxylamine;methane;thian-4-amine;thian-4-one;N-(thian-4-ylidene)hydroxylamine

C16H35N3O3S3 — CID 159807947

IUPAChydroxylamine;methane;thian-4-amine;thian-4-one;N-(thian-4-ylidene)hydroxylamine
SMILESC.NC1CCSCC1.NO.O=C1CCSCC1.ON=C1CCSCC1
InChIInChI=1S/C5H9NOS.C5H11NS.C5H8OS.CH4.H3NO/c7-6-5-1-3-8-4-2-5;2*6-5-1-3-7-4-2-5;;1-2/h7H,1-4H2;5H,1-4,6H2;1-4H2;1H4;2H,1H2
InChIKeyNKQIRSFUXXBQML-UHFFFAOYSA-N
MW413.68 g/mol
LogP3.24
Rot. Bonds

About hydroxylamine;methane;thian-4-amine;thian-4-one;N-(thian-4-ylidene)hydroxylamine

hydroxylamine;methane;thian-4-amine;thian-4-one;N-(thian-4-ylidene)hydroxylamine (PubChem CID 159807947) has the molecular formula C16H35N3O3S3 and a molecular weight of 413.68 g/mol. Its IUPAC name is hydroxylamine;methane;thian-4-amine;thian-4-one;N-(thian-4-ylidene)hydroxylamine.

Molecular Properties

Compound Namehydroxylamine;methane;thian-4-amine;thian-4-one;N-(thian-4-ylidene)hydroxylamine
PubChem CID159807947
Molecular FormulaC16H35N3O3S3
Molecular Weight413.68 g/mol
Exact Mass413.18
IUPAC Namehydroxylamine;methane;thian-4-amine;thian-4-one;N-(thian-4-ylidene)hydroxylamine
SMILESC.NC1CCSCC1.NO.O=C1CCSCC1.ON=C1CCSCC1
InChIInChI=1S/C5H9NOS.C5H11NS.C5H8OS.CH4.H3NO/c7-6-5-1-3-8-4-2-5;2*6-5-1-3-7-4-2-5;;1-2/h7H,1-4H2;5H,1-4,6H2;1-4H2;1H4;2H,1H2
InChIKeyNKQIRSFUXXBQML-UHFFFAOYSA-N
XLogP3.24
TPSA121.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.68
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

methane;thian-4-one;N-(thian-4-ylidene)hydroxylamine
CID 161425806
methane;thian-4-one;N-(thian-4-ylidene)hydroxylamine
CID 144507219
thiacyclotridecan-4-one
CID 153313743
thiolan-3-one
CID 167669563
N-cyclopentylidenehydroxylamine
CID 157480372
4-(4-aminopiperidin-1-yl)cyclohexan-1-one
CID 124908636
N-cyclohexylidene(15N)hydroxylamine
CID 11829399
N-cyclopentadecylidenehydroxylamine
CID 551985
6-(3-methylpentanoyl)thiocan-4-one
CID 59516737
(thian-4-ylideneamino)thiourea
CID 4536557
(1,2,3-13C3)cyclopropanamine
CID 76972988
cyclohexanone;N-cyclohexylidenehydroxylamine;hexanamide
CID 160555328

Frequently Asked Questions

What is the IUPAC name of hydroxylamine;methane;thian-4-amine;thian-4-one;N-(thian-4-ylidene)hydroxylamine?
The IUPAC name of hydroxylamine;methane;thian-4-amine;thian-4-one;N-(thian-4-ylidene)hydroxylamine (CID 159807947) is hydroxylamine;methane;thian-4-amine;thian-4-one;N-(thian-4-ylidene)hydroxylamine.
What is the SMILES notation for hydroxylamine;methane;thian-4-amine;thian-4-one;N-(thian-4-ylidene)hydroxylamine?
The canonical SMILES for hydroxylamine;methane;thian-4-amine;thian-4-one;N-(thian-4-ylidene)hydroxylamine is C.NC1CCSCC1.NO.O=C1CCSCC1.ON=C1CCSCC1.
What is the InChIKey of hydroxylamine;methane;thian-4-amine;thian-4-one;N-(thian-4-ylidene)hydroxylamine?
The InChIKey is NKQIRSFUXXBQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NOS.C5H11NS.C5H8OS.CH4.H3NO/c7-6-5-1-3-8-4-2-5;2*6-5-1-3-7-4-2-5;;1-2/h7H,1-4H2;5H,1-4,6H2;1-4H2;1H4;2H,1H2.
What are the key properties of hydroxylamine;methane;thian-4-amine;thian-4-one;N-(thian-4-ylidene)hydroxylamine?
hydroxylamine;methane;thian-4-amine;thian-4-one;N-(thian-4-ylidene)hydroxylamine has a molecular weight of 413.68 g/mol, XLogP of 3.24, 0 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxylamine;methane;thian-4-amine;thian-4-one;N-(thian-4-ylidene)hydroxylamine is sourced from PubChem (CID 159807947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).