4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C14H18N4OS — CID 129449665

IUPAC4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(N=CC2=CC[C@H]3C[C@H]2C3(C)C)c1=O
InChIInChI=1S/C14H18N4OS/c1-8-12(19)18(13(20)17-16-8)15-7-9-4-5-10-6-11(9)14(10,2)3/h4,7,10-11H,5-6H2,1-3H3,(H,17,20)/t10-,11+/m0/s1
InChIKeyPKFFXQASRYKWAK-WDEREUQCSA-N
MW290.39 g/mol
LogP2.44
Rot. Bonds2

About 4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 129449665) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID129449665
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(N=CC2=CC[C@H]3C[C@H]2C3(C)C)c1=O
InChIInChI=1S/C14H18N4OS/c1-8-12(19)18(13(20)17-16-8)15-7-9-4-5-10-6-11(9)14(10,2)3/h4,7,10-11H,5-6H2,1-3H3,(H,17,20)/t10-,11+/m0/s1
InChIKeyPKFFXQASRYKWAK-WDEREUQCSA-N
XLogP2.44
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-chlorophenyl)-4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 129449386
3-[4-(difluoromethoxy)phenyl]-4-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 11937707
4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 7116054
4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4665532
6-methyl-4-[(Z)-(4-phenylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6153699
4-(furan-2-ylmethylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 687665
6-methyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one
CID 6229457
4-[(2-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4562191
4-[(2,4-dimethylphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4019265
8-bromo-3-[(Z)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 7006039
3-[(2Z)-2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136914740
4-[(3-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 719026

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 129449665) is 4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(N=CC2=CC[C@H]3C[C@H]2C3(C)C)c1=O.
What is the InChIKey of 4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is PKFFXQASRYKWAK-WDEREUQCSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-8-12(19)18(13(20)17-16-8)15-7-9-4-5-10-6-11(9)14(10,2)3/h4,7,10-11H,5-6H2,1-3H3,(H,17,20)/t10-,11+/m0/s1.
What are the key properties of 4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 290.39 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 129449665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).