(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

C26H32N4OS — CID 137235951

IUPAC(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
SMILESC=CCSC1=NN2C(=c3ccccc3=N[C@@H]2[C@H]2CC=C(CCC=C(C)C)C[C@H]2C)C(=O)N1
InChIInChI=1S/C26H32N4OS/c1-5-15-32-26-28-25(31)23-21-11-6-7-12-22(21)27-24(30(23)29-26)20-14-13-19(16-18(20)4)10-8-9-17(2)3/h5-7,9,11-13,18,20,24H,1,8,10,14-16H2,2-4H3,(H,28,29,31)/t18-,20+,24+/m1/s1
InChIKeySTOHOMTWMVJZFT-WWEVIYMKSA-N
MW448.64 g/mol
LogP4.09
Rot. Bonds6

About (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

(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 (PubChem CID 137235951) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137235951
Molecular FormulaC26H32N4OS
Molecular Weight448.64 g/mol
Exact Mass448.23
IUPAC Name(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
SMILESC=CCSC1=NN2C(=c3ccccc3=N[C@@H]2[C@H]2CC=C(CCC=C(C)C)C[C@H]2C)C(=O)N1
InChIInChI=1S/C26H32N4OS/c1-5-15-32-26-28-25(31)23-21-11-6-7-12-22(21)27-24(30(23)29-26)20-14-13-19(16-18(20)4)10-8-9-17(2)3/h5-7,9,11-13,18,20,24H,1,8,10,14-16H2,2-4H3,(H,28,29,31)/t18-,20+,24+/m1/s1
InChIKeySTOHOMTWMVJZFT-WWEVIYMKSA-N
XLogP4.09
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

6-(4,6-Dimethylcyclohex-3-en-1-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938746
3-Ethylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938747
3-ethylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one
CID 136938780
3-hexylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one
CID 136938802
10-Bromo-6-(4-methylcyclohex-3-en-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938853
3-Hexylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938870
6-(4,6-Dimethylcyclohex-3-en-1-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938871
3-Hexylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938873
6-Ethyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938928
6-Ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939076
3-prop-2-enylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one
CID 136939201
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCSC1=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)-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?
The InChIKey is STOHOMTWMVJZFT-WWEVIYMKSA-N. The full InChI is InChI=1S/C26H32N4OS/c1-5-15-32-26-28-25(31)23-21-11-6-7-12-22(21)27-24(30(23)29-26)20-14-13-19(16-18(20)4)10-8-9-17(2)3/h5-7,9,11-13,18,20,24H,1,8,10,14-16H2,2-4H3,(H,28,29,31)/t18-,20+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.64 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137235951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).