(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methanamine;1-hydroxypyridine-2-thione

C25H42N2OS — CID 10216462

IUPAC(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methanamine;1-hydroxypyridine-2-thione
SMILESCC(C)C1CCC2C(CCC3C(C)(CN)CCCC23C)C1.On1ccccc1=S
InChIInChI=1S/C20H37N.C5H5NOS/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4;7-6-4-2-1-3-5(6)8/h14-18H,5-13,21H2,1-4H3;1-4,7H
InChIKeyFUVJBVRBZKQSFR-UHFFFAOYSA-N
MW418.69 g/mol
LogP6.69
Rot. Bonds2

About (1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methanamine;1-hydroxypyridine-2-thione

(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methanamine;1-hydroxypyridine-2-thione (PubChem CID 10216462) has the molecular formula C25H42N2OS and a molecular weight of 418.69 g/mol. Its IUPAC name is (1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methanamine;1-hydroxypyridine-2-thione.

Molecular Properties

Compound Name(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methanamine;1-hydroxypyridine-2-thione
PubChem CID10216462
Molecular FormulaC25H42N2OS
Molecular Weight418.69 g/mol
Exact Mass418.30
IUPAC Name(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methanamine;1-hydroxypyridine-2-thione
SMILESCC(C)C1CCC2C(CCC3C(C)(CN)CCCC23C)C1.On1ccccc1=S
InChIInChI=1S/C20H37N.C5H5NOS/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4;7-6-4-2-1-3-5(6)8/h14-18H,5-13,21H2,1-4H3;1-4,7H
InChIKeyFUVJBVRBZKQSFR-UHFFFAOYSA-N
XLogP6.69
TPSA51.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.69
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methanamine;1-hydroxypyridine-2-thione?
The IUPAC name of (1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methanamine;1-hydroxypyridine-2-thione (CID 10216462) is (1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methanamine;1-hydroxypyridine-2-thione.
What is the SMILES notation for (1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methanamine;1-hydroxypyridine-2-thione?
The canonical SMILES for (1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methanamine;1-hydroxypyridine-2-thione is CC(C)C1CCC2C(CCC3C(C)(CN)CCCC23C)C1.On1ccccc1=S.
What is the InChIKey of (1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methanamine;1-hydroxypyridine-2-thione?
The InChIKey is FUVJBVRBZKQSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N.C5H5NOS/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4;7-6-4-2-1-3-5(6)8/h14-18H,5-13,21H2,1-4H3;1-4,7H.
What are the key properties of (1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methanamine;1-hydroxypyridine-2-thione?
(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methanamine;1-hydroxypyridine-2-thione has a molecular weight of 418.69 g/mol, XLogP of 6.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methanamine;1-hydroxypyridine-2-thione is sourced from PubChem (CID 10216462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).