heptane;(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine

C18H35N3S — CID 172566725

IUPACheptane;(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine
SMILESCCCCCCC.[H]/N=C(C1=CCCN(C)C1)\C(CCC)=N/S
InChIInChI=1S/C11H19N3S.C7H16/c1-3-5-10(13-15)11(12)9-6-4-7-14(2)8-9;1-3-5-7-6-4-2/h6,12,15H,3-5,7-8H2,1-2H3;3-7H2,1-2H3/b12-11-,13-10-;
InChIKeyNRVYPMAZAMYSER-AXROJKFOSA-N
MW325.57 g/mol
LogP5.33
Rot. Bonds8

About heptane;(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine

heptane;(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine (PubChem CID 172566725) has the molecular formula C18H35N3S and a molecular weight of 325.57 g/mol. Its IUPAC name is heptane;(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine.

Molecular Properties

Compound Nameheptane;(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine
PubChem CID172566725
Molecular FormulaC18H35N3S
Molecular Weight325.57 g/mol
Exact Mass325.26
IUPAC Nameheptane;(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine
SMILESCCCCCCC.[H]/N=C(C1=CCCN(C)C1)\C(CCC)=N/S
InChIInChI=1S/C11H19N3S.C7H16/c1-3-5-10(13-15)11(12)9-6-4-7-14(2)8-9;1-3-5-7-6-4-2/h6,12,15H,3-5,7-8H2,1-2H3;3-7H2,1-2H3/b12-11-,13-10-;
InChIKeyNRVYPMAZAMYSER-AXROJKFOSA-N
XLogP5.33
TPSA39.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.57
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2,4-diiminopentyl)-N,6-dimethylnon-5-en-1-amine
CID 156544458
ethane;1-methyl-4-(5-methyl-4H-pyrazol-3-yl)-3,6-dihydro-2H-pyridine
CID 166085231
ethane;(3Z)-1-ethyl-3-(2-iminopropylidene)piperidin-4-imine
CID 171523504
(NZ)-N-[1-(1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-2-iminononylidene]thiohydroxylamine
CID 172566862
1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine;ethane;heptane;undec-1-ene
CID 172567503
(2E)-N-ethyl-2-ethylidene-3-imino-N-methylheptan-1-amine;heptane
CID 172567559
CID 177224914
CID 177224914
1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)nonane-1,2-diimine
CID 177225040
CID 177225165
CID 177225165
(3Z)-1-ethyl-3-(2-iminopropylidene)piperidin-4-imine
CID 171523505
1-(1-heptan-2-yl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)heptane-1,2-diimine
CID 172566586
(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine
CID 172566726

Frequently Asked Questions

What is the IUPAC name of heptane;(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine?
The IUPAC name of heptane;(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine (CID 172566725) is heptane;(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine.
What is the SMILES notation for heptane;(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine?
The canonical SMILES for heptane;(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine is CCCCCCC.[H]/N=C(C1=CCCN(C)C1)\C(CCC)=N/S.
What is the InChIKey of heptane;(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine?
The InChIKey is NRVYPMAZAMYSER-AXROJKFOSA-N. The full InChI is InChI=1S/C11H19N3S.C7H16/c1-3-5-10(13-15)11(12)9-6-4-7-14(2)8-9;1-3-5-7-6-4-2/h6,12,15H,3-5,7-8H2,1-2H3;3-7H2,1-2H3/b12-11-,13-10-;.
What are the key properties of heptane;(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine?
heptane;(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine has a molecular weight of 325.57 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine is sourced from PubChem (CID 172566725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).