5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1,3,4-thiadiazol-2-amine

C22H31N3S — CID 123611925

IUPAC5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(Cc3nnc(N)s3)CCC[C@]21C
InChIInChI=1S/C22H31N3S/c1-14(2)15-6-8-17-16(12-15)7-9-18-21(3,10-5-11-22(17,18)4)13-19-24-25-20(23)26-19/h6,8,12,14,18H,5,7,9-11,13H2,1-4H3,(H2,23,25)/t18-,21+,22+/m0/s1
InChIKeyIJNXCVLVAYODRB-VLCRHTCISA-N
MW369.58 g/mol
LogP5.50
Rot. Bonds3

About 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1,3,4-thiadiazol-2-amine

5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 123611925) has the molecular formula C22H31N3S and a molecular weight of 369.58 g/mol. Its IUPAC name is 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID123611925
Molecular FormulaC22H31N3S
Molecular Weight369.58 g/mol
Exact Mass369.22
IUPAC Name5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(Cc3nnc(N)s3)CCC[C@]21C
InChIInChI=1S/C22H31N3S/c1-14(2)15-6-8-17-16(12-15)7-9-18-21(3,10-5-11-22(17,18)4)13-19-24-25-20(23)26-19/h6,8,12,14,18H,5,7,9-11,13H2,1-4H3,(H2,23,25)/t18-,21+,22+/m0/s1
InChIKeyIJNXCVLVAYODRB-VLCRHTCISA-N
XLogP5.50
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.58
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine
CID 7067285
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;hydrobromide
CID 170850302
[(1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazanium
CID 7067282
1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine
CID 18599438
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-[2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]ethyl]azanium
CID 25195403
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride
CID 53400170
(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine;1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene;propane
CID 159939808
(1R,4aS,10aR)-1-(isocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 102389447
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-(dimethylamino)prop-2-enamide
CID 168876327
3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methoxy]propanenitrile
CID 3750200
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate
CID 45112465
(Z)-4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-4-oxobut-2-enoic acid
CID 127048206

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1,3,4-thiadiazol-2-amine (CID 123611925) is 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1,3,4-thiadiazol-2-amine is CC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(Cc3nnc(N)s3)CCC[C@]21C.
What is the InChIKey of 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is IJNXCVLVAYODRB-VLCRHTCISA-N. The full InChI is InChI=1S/C22H31N3S/c1-14(2)15-6-8-17-16(12-15)7-9-18-21(3,10-5-11-22(17,18)4)13-19-24-25-20(23)26-19/h6,8,12,14,18H,5,7,9-11,13H2,1-4H3,(H2,23,25)/t18-,21+,22+/m0/s1.
What are the key properties of 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 369.58 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 123611925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).