(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

C27H36N4OS — CID 137237855

IUPAC(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
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2[C@@H]2CC=C(CCC=C(C)C)C[C@@H]2C)C(=O)N1
InChIInChI=1S/C27H36N4OS/c1-5-6-16-33-27-29-26(32)24-22-12-7-8-13-23(22)28-25(31(24)30-27)21-15-14-20(17-19(21)4)11-9-10-18(2)3/h7-8,10,12-14,19,21,25H,5-6,9,11,15-17H2,1-4H3,(H,29,30,32)/t19-,21+,25-/m0/s1
InChIKeyULLGJBJNODSNSS-HWHXTQLESA-N
MW464.68 g/mol
LogP4.71
Rot. Bonds7

About (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

(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 (PubChem CID 137237855) has the molecular formula C27H36N4OS and a molecular weight of 464.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137237855
Molecular FormulaC27H36N4OS
Molecular Weight464.68 g/mol
Exact Mass464.26
IUPAC Name(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
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2[C@@H]2CC=C(CCC=C(C)C)C[C@@H]2C)C(=O)N1
InChIInChI=1S/C27H36N4OS/c1-5-6-16-33-27-29-26(32)24-22-12-7-8-13-23(22)28-25(31(24)30-27)21-15-14-20(17-19(21)4)11-9-10-18(2)3/h7-8,10,12-14,19,21,25H,5-6,9,11,15-17H2,1-4H3,(H,29,30,32)/t19-,21+,25-/m0/s1
InChIKeyULLGJBJNODSNSS-HWHXTQLESA-N
XLogP4.71
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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)-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
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)-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
3-butylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939397
(6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237669
(6R)-3-butylsulfanyl-6-[(E)-2-thiophen-2-ylethenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237636
(6S)-3-butylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236751
(6S)-3-butylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237554

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCSC1=NN2C(=c3ccccc3=N[C@@H]2[C@@H]2CC=C(CCC=C(C)C)C[C@@H]2C)C(=O)N1.
What is the InChIKey of (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?
The InChIKey is ULLGJBJNODSNSS-HWHXTQLESA-N. The full InChI is InChI=1S/C27H36N4OS/c1-5-6-16-33-27-29-26(32)24-22-12-7-8-13-23(22)28-25(31(24)30-27)21-15-14-20(17-19(21)4)11-9-10-18(2)3/h7-8,10,12-14,19,21,25H,5-6,9,11,15-17H2,1-4H3,(H,29,30,32)/t19-,21+,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 464.68 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137237855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).