2-[2-[methyl(propan-2-yl)amino]ethylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide

C16H26N4S — CID 62640457

IUPAC2-[2-[methyl(propan-2-yl)amino]ethylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESCC(C)N(C)CCNc1nc2c(cc1C(N)=S)CCCC2
InChIInChI=1S/C16H26N4S/c1-11(2)20(3)9-8-18-16-13(15(17)21)10-12-6-4-5-7-14(12)19-16/h10-11H,4-9H2,1-3H3,(H2,17,21)(H,18,19)
InChIKeyORSVHKWOAZPAAX-UHFFFAOYSA-N
MW306.48 g/mol
LogP2.35
Rot. Bonds6

About 2-[2-[methyl(propan-2-yl)amino]ethylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide

2-[2-[methyl(propan-2-yl)amino]ethylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide (PubChem CID 62640457) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is 2-[2-[methyl(propan-2-yl)amino]ethylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide.

Molecular Properties

Compound Name2-[2-[methyl(propan-2-yl)amino]ethylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide
PubChem CID62640457
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name2-[2-[methyl(propan-2-yl)amino]ethylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESCC(C)N(C)CCNc1nc2c(cc1C(N)=S)CCCC2
InChIInChI=1S/C16H26N4S/c1-11(2)20(3)9-8-18-16-13(15(17)21)10-12-6-4-5-7-14(12)19-16/h10-11H,4-9H2,1-3H3,(H2,17,21)(H,18,19)
InChIKeyORSVHKWOAZPAAX-UHFFFAOYSA-N
XLogP2.35
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[methyl(propan-2-yl)amino]ethylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The IUPAC name of 2-[2-[methyl(propan-2-yl)amino]ethylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide (CID 62640457) is 2-[2-[methyl(propan-2-yl)amino]ethylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide.
What is the SMILES notation for 2-[2-[methyl(propan-2-yl)amino]ethylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The canonical SMILES for 2-[2-[methyl(propan-2-yl)amino]ethylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide is CC(C)N(C)CCNc1nc2c(cc1C(N)=S)CCCC2.
What is the InChIKey of 2-[2-[methyl(propan-2-yl)amino]ethylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The InChIKey is ORSVHKWOAZPAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c1-11(2)20(3)9-8-18-16-13(15(17)21)10-12-6-4-5-7-14(12)19-16/h10-11H,4-9H2,1-3H3,(H2,17,21)(H,18,19).
What are the key properties of 2-[2-[methyl(propan-2-yl)amino]ethylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
2-[2-[methyl(propan-2-yl)amino]ethylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide has a molecular weight of 306.48 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(propan-2-yl)amino]ethylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide is sourced from PubChem (CID 62640457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).