6-[(4-nitrophenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrobromide

C19H29BrN4O2S — CID 2824031

IUPAC6-[(4-nitrophenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrobromide
SMILESBr.CC1CC(N2CN=C(SCc3ccc([N+](=O)[O-])cc3)NC2)CC(C)(C)C1
InChIInChI=1S/C19H28N4O2S.BrH/c1-14-8-17(10-19(2,3)9-14)22-12-20-18(21-13-22)26-11-15-4-6-16(7-5-15)23(24)25;/h4-7,14,17H,8-13H2,1-3H3,(H,20,21);1H
InChIKeyWNVHCIGVUILHNU-UHFFFAOYSA-N
MW457.44 g/mol
LogP4.80
Rot. Bonds4

About 6-[(4-nitrophenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrobromide

6-[(4-nitrophenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrobromide (PubChem CID 2824031) has the molecular formula C19H29BrN4O2S and a molecular weight of 457.44 g/mol. Its IUPAC name is 6-[(4-nitrophenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrobromide.

Molecular Properties

Compound Name6-[(4-nitrophenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrobromide
PubChem CID2824031
Molecular FormulaC19H29BrN4O2S
Molecular Weight457.44 g/mol
Exact Mass456.12
IUPAC Name6-[(4-nitrophenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrobromide
SMILESBr.CC1CC(N2CN=C(SCc3ccc([N+](=O)[O-])cc3)NC2)CC(C)(C)C1
InChIInChI=1S/C19H28N4O2S.BrH/c1-14-8-17(10-19(2,3)9-14)22-12-20-18(21-13-22)26-11-15-4-6-16(7-5-15)23(24)25;/h4-7,14,17H,8-13H2,1-3H3,(H,20,21);1H
InChIKeyWNVHCIGVUILHNU-UHFFFAOYSA-N
XLogP4.80
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(4-methoxyphenyl)methylsulfanyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazine
CID 7211982
6-[(4-methoxyphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
CID 2824029
6-[(4-nitrophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine
CID 134117879
3,3,5-trimethyl-N-[(4-nitrophenyl)methyl]cyclohexan-1-amine
CID 60875578
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839482
2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one
CID 135592274
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
CID 89247124
CID 89247124
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
5-nitro-3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole
CID 106986424
5-methyl-6-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-2-one
CID 13088271
3-methyl-1-[(4-nitrophenyl)methyl]cyclopentan-1-amine
CID 65420076

Frequently Asked Questions

What is the IUPAC name of 6-[(4-nitrophenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrobromide?
The IUPAC name of 6-[(4-nitrophenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrobromide (CID 2824031) is 6-[(4-nitrophenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrobromide.
What is the SMILES notation for 6-[(4-nitrophenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrobromide?
The canonical SMILES for 6-[(4-nitrophenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrobromide is Br.CC1CC(N2CN=C(SCc3ccc([N+](=O)[O-])cc3)NC2)CC(C)(C)C1.
What is the InChIKey of 6-[(4-nitrophenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrobromide?
The InChIKey is WNVHCIGVUILHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S.BrH/c1-14-8-17(10-19(2,3)9-14)22-12-20-18(21-13-22)26-11-15-4-6-16(7-5-15)23(24)25;/h4-7,14,17H,8-13H2,1-3H3,(H,20,21);1H.
What are the key properties of 6-[(4-nitrophenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrobromide?
6-[(4-nitrophenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrobromide has a molecular weight of 457.44 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-nitrophenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrobromide is sourced from PubChem (CID 2824031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).