(6S)-6-[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C20H24N4OS — CID 137235793

IUPAC(6S)-6-[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=N[C@@H]2[C@@H]2CC=C(C)C[C@@H]2C)C(=O)N1
InChIInChI=1S/C20H24N4OS/c1-4-26-20-22-19(25)17-15-7-5-6-8-16(15)21-18(24(17)23-20)14-10-9-12(2)11-13(14)3/h5-9,13-14,18H,4,10-11H2,1-3H3,(H,22,23,25)/t13-,14+,18-/m0/s1
InChIKeyYQCCUVOXWRNKDT-IYOUNJFTSA-N
MW368.51 g/mol
LogP2.20
Rot. Bonds2

About (6S)-6-[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-6-[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235793) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is (6S)-6-[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-6-[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137235793
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name(6S)-6-[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=N[C@@H]2[C@@H]2CC=C(C)C[C@@H]2C)C(=O)N1
InChIInChI=1S/C20H24N4OS/c1-4-26-20-22-19(25)17-15-7-5-6-8-16(15)21-18(24(17)23-20)14-10-9-12(2)11-13(14)3/h5-9,13-14,18H,4,10-11H2,1-3H3,(H,22,23,25)/t13-,14+,18-/m0/s1
InChIKeyYQCCUVOXWRNKDT-IYOUNJFTSA-N
XLogP2.20
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-6-[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Related Compounds

(6S)-3-butylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236506
10-bromo-3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939315
(6S)-10-bromo-6-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237374
(6S)-3-hexylsulfanyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235712
(6S)-3-butylsulfanyl-6-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237855
(6S)-6-[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235951
6-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939206
3-ethylsulfanyl-6-phenyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940922
(6R)-3-ethylsulfanyl-6-(4-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237876
(6S)-6-[(2R,3S,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236744
(6S)-3-ethylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235537
(6R)-3-ethylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235508

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-6-[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235793) is (6S)-6-[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-6-[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-6-[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3ccccc3=N[C@@H]2[C@@H]2CC=C(C)C[C@@H]2C)C(=O)N1.
What is the InChIKey of (6S)-6-[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is YQCCUVOXWRNKDT-IYOUNJFTSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-4-26-20-22-19(25)17-15-7-5-6-8-16(15)21-18(24(17)23-20)14-10-9-12(2)11-13(14)3/h5-9,13-14,18H,4,10-11H2,1-3H3,(H,22,23,25)/t13-,14+,18-/m0/s1.
What are the key properties of (6S)-6-[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-6-[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 368.51 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).