1,3,5-trimethyl-2-methylimino-3a,4,6,7,8,8a-hexahydrocyclohepta[d]imidazole-5-thiol

C12H23N3S — CID 167288233

IUPAC1,3,5-trimethyl-2-methylimino-3a,4,6,7,8,8a-hexahydrocyclohepta[d]imidazole-5-thiol
SMILESC/N=C1\N(C)C2CCCC(C)(S)CC2N1C
InChIInChI=1S/C12H23N3S/c1-12(16)7-5-6-9-10(8-12)15(4)11(13-2)14(9)3/h9-10,16H,5-8H2,1-4H3/b13-11+
InChIKeyDGIYUXAOUFMCMQ-ACCUITESSA-N
MW241.40 g/mol
LogP1.85
Rot. Bonds

About 1,3,5-trimethyl-2-methylimino-3a,4,6,7,8,8a-hexahydrocyclohepta[d]imidazole-5-thiol

1,3,5-trimethyl-2-methylimino-3a,4,6,7,8,8a-hexahydrocyclohepta[d]imidazole-5-thiol (PubChem CID 167288233) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 1,3,5-trimethyl-2-methylimino-3a,4,6,7,8,8a-hexahydrocyclohepta[d]imidazole-5-thiol.

Molecular Properties

Compound Name1,3,5-trimethyl-2-methylimino-3a,4,6,7,8,8a-hexahydrocyclohepta[d]imidazole-5-thiol
PubChem CID167288233
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name1,3,5-trimethyl-2-methylimino-3a,4,6,7,8,8a-hexahydrocyclohepta[d]imidazole-5-thiol
SMILESC/N=C1\N(C)C2CCCC(C)(S)CC2N1C
InChIInChI=1S/C12H23N3S/c1-12(16)7-5-6-9-10(8-12)15(4)11(13-2)14(9)3/h9-10,16H,5-8H2,1-4H3/b13-11+
InChIKeyDGIYUXAOUFMCMQ-ACCUITESSA-N
XLogP1.85
TPSA18.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 142548739
CID 142548739
CID 155739723
CID 155739723
1-methyl-3-(2-methylthiiran-2-yl)cyclohexane-1-thiol
CID 89251061
2,9-dimethyl-2,9-diazatricyclo[8.4.0.04,7]tetradecane-3,8-dione
CID 167951497
7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-7-thiol
CID 142608904
1,6,6-trimethyl-3,4,4a,5,7,8,9,10,11,11a-decahydrocyclonona[b]pyridin-2-one
CID 166733009
2-N,4-N,1,3-tetramethyl-1,3-diazetidine-2,4-diimine
CID 18740086
ethane;N,1,3-trimethyl-1,3-diazinan-2-imine
CID 162358230
ethane;N,1,4,4-tetramethylazepan-2-imine
CID 155752075
1,1-dimethylcyclobutane;vanadium
CID 158712416
ethane;1,1,3-trimethylcyclohexane;(3S)-1,1,3-trimethylcyclohexane
CID 169190752
cobalt;1,1,3-trimethylcyclohexane
CID 70372264

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-2-methylimino-3a,4,6,7,8,8a-hexahydrocyclohepta[d]imidazole-5-thiol?
The IUPAC name of 1,3,5-trimethyl-2-methylimino-3a,4,6,7,8,8a-hexahydrocyclohepta[d]imidazole-5-thiol (CID 167288233) is 1,3,5-trimethyl-2-methylimino-3a,4,6,7,8,8a-hexahydrocyclohepta[d]imidazole-5-thiol.
What is the SMILES notation for 1,3,5-trimethyl-2-methylimino-3a,4,6,7,8,8a-hexahydrocyclohepta[d]imidazole-5-thiol?
The canonical SMILES for 1,3,5-trimethyl-2-methylimino-3a,4,6,7,8,8a-hexahydrocyclohepta[d]imidazole-5-thiol is C/N=C1\N(C)C2CCCC(C)(S)CC2N1C.
What is the InChIKey of 1,3,5-trimethyl-2-methylimino-3a,4,6,7,8,8a-hexahydrocyclohepta[d]imidazole-5-thiol?
The InChIKey is DGIYUXAOUFMCMQ-ACCUITESSA-N. The full InChI is InChI=1S/C12H23N3S/c1-12(16)7-5-6-9-10(8-12)15(4)11(13-2)14(9)3/h9-10,16H,5-8H2,1-4H3/b13-11+.
What are the key properties of 1,3,5-trimethyl-2-methylimino-3a,4,6,7,8,8a-hexahydrocyclohepta[d]imidazole-5-thiol?
1,3,5-trimethyl-2-methylimino-3a,4,6,7,8,8a-hexahydrocyclohepta[d]imidazole-5-thiol has a molecular weight of 241.40 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-2-methylimino-3a,4,6,7,8,8a-hexahydrocyclohepta[d]imidazole-5-thiol is sourced from PubChem (CID 167288233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).