6-amino-6-methyl-3-(2-methylpropyl)-1-propan-2-yl-3,4,4a,5,7,8,9,10,11,11a-decahydrocyclonona[b]pyridine-2-thione

C20H38N2S — CID 166734008

IUPAC6-amino-6-methyl-3-(2-methylpropyl)-1-propan-2-yl-3,4,4a,5,7,8,9,10,11,11a-decahydrocyclonona[b]pyridine-2-thione
SMILESCC(C)CC1CC2CC(C)(N)CCCCCC2N(C(C)C)C1=S
InChIInChI=1S/C20H38N2S/c1-14(2)11-16-12-17-13-20(5,21)10-8-6-7-9-18(17)22(15(3)4)19(16)23/h14-18H,6-13,21H2,1-5H3
InChIKeyPGKKIAHAPHHHJZ-UHFFFAOYSA-N
MW338.61 g/mol
LogP5.15
Rot. Bonds3

About 6-amino-6-methyl-3-(2-methylpropyl)-1-propan-2-yl-3,4,4a,5,7,8,9,10,11,11a-decahydrocyclonona[b]pyridine-2-thione

6-amino-6-methyl-3-(2-methylpropyl)-1-propan-2-yl-3,4,4a,5,7,8,9,10,11,11a-decahydrocyclonona[b]pyridine-2-thione (PubChem CID 166734008) has the molecular formula C20H38N2S and a molecular weight of 338.61 g/mol. Its IUPAC name is 6-amino-6-methyl-3-(2-methylpropyl)-1-propan-2-yl-3,4,4a,5,7,8,9,10,11,11a-decahydrocyclonona[b]pyridine-2-thione.

Molecular Properties

Compound Name6-amino-6-methyl-3-(2-methylpropyl)-1-propan-2-yl-3,4,4a,5,7,8,9,10,11,11a-decahydrocyclonona[b]pyridine-2-thione
PubChem CID166734008
Molecular FormulaC20H38N2S
Molecular Weight338.61 g/mol
Exact Mass338.28
IUPAC Name6-amino-6-methyl-3-(2-methylpropyl)-1-propan-2-yl-3,4,4a,5,7,8,9,10,11,11a-decahydrocyclonona[b]pyridine-2-thione
SMILESCC(C)CC1CC2CC(C)(N)CCCCCC2N(C(C)C)C1=S
InChIInChI=1S/C20H38N2S/c1-14(2)11-16-12-17-13-20(5,21)10-8-6-7-9-18(17)22(15(3)4)19(16)23/h14-18H,6-13,21H2,1-5H3
InChIKeyPGKKIAHAPHHHJZ-UHFFFAOYSA-N
XLogP5.15
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.61
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-amino-6-methyl-3-(2-methylpropyl)-1-propan-2-yl-3,4,4a,5,7,8,9,10,11,11a-decahydrocyclonona[b]pyridine-2-thione with MolForge

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Related Compounds

1,6-dimethylspiro[4,4a,5,7,8,9,10,10a-octahydro-3H-cycloocta[b]pyridine-2,3'-oxetane]-6-amine
CID 155405032
cis-(1R,3R)-1-methyl-3-propan-2-ylcyclohexan-1-amine
CID 124680458
5-methyl-3-(2-methylpropyl)-1-propan-2-yl-3a,4,5,6,7,8,9,10,11,11a-decahydro-3H-cyclodeca[b]pyrrol-2-one
CID 167191429
9-methyl-3,9-di(propan-2-yl)-3a,4,5,6,7,8,10,10a-octahydrocyclonona[d][1,3]thiazol-2-one
CID 166734019
N,1-di(propan-2-yl)-4,4a,5,6,7,8,9,10,11,11a-decahydro-3H-cyclonona[b]pyridin-2-imine
CID 166733275
1-tert-butyl-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 126658069
1-methyl-3-(2-methylpropyl)cycloheptan-1-ol
CID 18356800
1,6-dimethylcyclodecan-1-amine
CID 163518000
10-methyl-N,3-di(propan-2-yl)-3a,4,5,6,7,8,9,10,11,11a-decahydrocyclodeca[d][1,3]oxazol-2-imine
CID 167191433
CID 174028492
CID 174028492
4-(2-methylpropyl)-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidine-2-thione
CID 11381294
8-cyclopropyl-9-propan-2-yl-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64885894

Frequently Asked Questions

What is the IUPAC name of 6-amino-6-methyl-3-(2-methylpropyl)-1-propan-2-yl-3,4,4a,5,7,8,9,10,11,11a-decahydrocyclonona[b]pyridine-2-thione?
The IUPAC name of 6-amino-6-methyl-3-(2-methylpropyl)-1-propan-2-yl-3,4,4a,5,7,8,9,10,11,11a-decahydrocyclonona[b]pyridine-2-thione (CID 166734008) is 6-amino-6-methyl-3-(2-methylpropyl)-1-propan-2-yl-3,4,4a,5,7,8,9,10,11,11a-decahydrocyclonona[b]pyridine-2-thione.
What is the SMILES notation for 6-amino-6-methyl-3-(2-methylpropyl)-1-propan-2-yl-3,4,4a,5,7,8,9,10,11,11a-decahydrocyclonona[b]pyridine-2-thione?
The canonical SMILES for 6-amino-6-methyl-3-(2-methylpropyl)-1-propan-2-yl-3,4,4a,5,7,8,9,10,11,11a-decahydrocyclonona[b]pyridine-2-thione is CC(C)CC1CC2CC(C)(N)CCCCCC2N(C(C)C)C1=S.
What is the InChIKey of 6-amino-6-methyl-3-(2-methylpropyl)-1-propan-2-yl-3,4,4a,5,7,8,9,10,11,11a-decahydrocyclonona[b]pyridine-2-thione?
The InChIKey is PGKKIAHAPHHHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2S/c1-14(2)11-16-12-17-13-20(5,21)10-8-6-7-9-18(17)22(15(3)4)19(16)23/h14-18H,6-13,21H2,1-5H3.
What are the key properties of 6-amino-6-methyl-3-(2-methylpropyl)-1-propan-2-yl-3,4,4a,5,7,8,9,10,11,11a-decahydrocyclonona[b]pyridine-2-thione?
6-amino-6-methyl-3-(2-methylpropyl)-1-propan-2-yl-3,4,4a,5,7,8,9,10,11,11a-decahydrocyclonona[b]pyridine-2-thione has a molecular weight of 338.61 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-6-methyl-3-(2-methylpropyl)-1-propan-2-yl-3,4,4a,5,7,8,9,10,11,11a-decahydrocyclonona[b]pyridine-2-thione is sourced from PubChem (CID 166734008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).