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

C16H25N3S — CID 104828428

IUPAC2-(3,3-dimethylbutan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESCC(Nc1nc2c(cc1C(N)=S)CCCC2)C(C)(C)C
InChIInChI=1S/C16H25N3S/c1-10(16(2,3)4)18-15-12(14(17)20)9-11-7-5-6-8-13(11)19-15/h9-10H,5-8H2,1-4H3,(H2,17,20)(H,18,19)
InChIKeyMVDJOSRGKJETPR-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.44
Rot. Bonds3

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

2-(3,3-dimethylbutan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide (PubChem CID 104828428) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-(3,3-dimethylbutan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide.

Molecular Properties

Compound Name2-(3,3-dimethylbutan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
PubChem CID104828428
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name2-(3,3-dimethylbutan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESCC(Nc1nc2c(cc1C(N)=S)CCCC2)C(C)(C)C
InChIInChI=1S/C16H25N3S/c1-10(16(2,3)4)18-15-12(14(17)20)9-11-7-5-6-8-13(11)19-15/h9-10H,5-8H2,1-4H3,(H2,17,20)(H,18,19)
InChIKeyMVDJOSRGKJETPR-UHFFFAOYSA-N
XLogP3.44
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The IUPAC name of 2-(3,3-dimethylbutan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide (CID 104828428) is 2-(3,3-dimethylbutan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide.
What is the SMILES notation for 2-(3,3-dimethylbutan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The canonical SMILES for 2-(3,3-dimethylbutan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide is CC(Nc1nc2c(cc1C(N)=S)CCCC2)C(C)(C)C.
What is the InChIKey of 2-(3,3-dimethylbutan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The InChIKey is MVDJOSRGKJETPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-10(16(2,3)4)18-15-12(14(17)20)9-11-7-5-6-8-13(11)19-15/h9-10H,5-8H2,1-4H3,(H2,17,20)(H,18,19).
What are the key properties of 2-(3,3-dimethylbutan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
2-(3,3-dimethylbutan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide has a molecular weight of 291.46 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide is sourced from PubChem (CID 104828428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).