2-(heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide

C17H27N3S — CID 63519072

IUPAC2-(heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESCCCCCC(C)Nc1nc2c(cc1C(N)=S)CCCC2
InChIInChI=1S/C17H27N3S/c1-3-4-5-8-12(2)19-17-14(16(18)21)11-13-9-6-7-10-15(13)20-17/h11-12H,3-10H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeyNHARKBYGVHWNTJ-UHFFFAOYSA-N
MW305.49 g/mol
LogP3.98
Rot. Bonds7

About 2-(heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide

2-(heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide (PubChem CID 63519072) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is 2-(heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide.

Molecular Properties

Compound Name2-(heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
PubChem CID63519072
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC Name2-(heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESCCCCCC(C)Nc1nc2c(cc1C(N)=S)CCCC2
InChIInChI=1S/C17H27N3S/c1-3-4-5-8-12(2)19-17-14(16(18)21)11-13-9-6-7-10-15(13)20-17/h11-12H,3-10H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeyNHARKBYGVHWNTJ-UHFFFAOYSA-N
XLogP3.98
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,3-dimethylbutan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 104828428
2-(2,2-dimethylhydrazinyl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 83016628
2-[2-[methyl(propan-2-yl)amino]ethylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 62640457
2-(1-aminopentan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 65192895
2-(hexan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877381
2-(octan-2-ylamino)pyridine-3-carbothioamide
CID 63518030
2-[1-hydroxypropan-2-yl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 104552030
2-(3-methylsulfanylpropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 63958064
2-(1-ethoxypropan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 62710679
2-[methyl(2-methylbutan-2-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 63958272
2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide
CID 115368067
2-[(1-methylpyrrolidin-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 106023919

Frequently Asked Questions

What is the IUPAC name of 2-(heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The IUPAC name of 2-(heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide (CID 63519072) is 2-(heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide.
What is the SMILES notation for 2-(heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The canonical SMILES for 2-(heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide is CCCCCC(C)Nc1nc2c(cc1C(N)=S)CCCC2.
What is the InChIKey of 2-(heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The InChIKey is NHARKBYGVHWNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S/c1-3-4-5-8-12(2)19-17-14(16(18)21)11-13-9-6-7-10-15(13)20-17/h11-12H,3-10H2,1-2H3,(H2,18,21)(H,19,20).
What are the key properties of 2-(heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
2-(heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide has a molecular weight of 305.49 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide is sourced from PubChem (CID 63519072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).