6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazine

C20H31N3OS — CID 7211982

IUPAC6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESCOc1ccc(CSC2=NCN([C@@H]3C[C@@H](C)CC(C)(C)C3)CN2)cc1
InChIInChI=1S/C20H31N3OS/c1-15-9-17(11-20(2,3)10-15)23-13-21-19(22-14-23)25-12-16-5-7-18(24-4)8-6-16/h5-8,15,17H,9-14H2,1-4H3,(H,21,22)/t15-,17-/m1/s1
InChIKeyHIFPBIJDJXXNPN-NVXWUHKLSA-N
MW361.56 g/mol
LogP4.32
Rot. Bonds4

About 6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazine

6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 7211982) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID7211982
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC Name6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESCOc1ccc(CSC2=NCN([C@@H]3C[C@@H](C)CC(C)(C)C3)CN2)cc1
InChIInChI=1S/C20H31N3OS/c1-15-9-17(11-20(2,3)10-15)23-13-21-19(22-14-23)25-12-16-5-7-18(24-4)8-6-16/h5-8,15,17H,9-14H2,1-4H3,(H,21,22)/t15-,17-/m1/s1
InChIKeyHIFPBIJDJXXNPN-NVXWUHKLSA-N
XLogP4.32
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazine (CID 7211982) is 6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazine is COc1ccc(CSC2=NCN([C@@H]3C[C@@H](C)CC(C)(C)C3)CN2)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is HIFPBIJDJXXNPN-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-15-9-17(11-20(2,3)10-15)23-13-21-19(22-14-23)25-12-16-5-7-18(24-4)8-6-16/h5-8,15,17H,9-14H2,1-4H3,(H,21,22)/t15-,17-/m1/s1.
What are the key properties of 6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazine?
6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 361.56 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 7211982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).