12-methyl-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

C14H18N2S — CID 177208384

IUPAC12-methyl-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCN1CCC2C(C1)c1cccc3c1N2CCS3
InChIInChI=1S/C14H18N2S/c1-15-6-5-12-11(9-15)10-3-2-4-13-14(10)16(12)7-8-17-13/h2-4,11-12H,5-9H2,1H3
InChIKeyGODRUUWNXHOZGK-UHFFFAOYSA-N
MW246.38 g/mol
LogP2.40
Rot. Bonds

About 12-methyl-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

12-methyl-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (PubChem CID 177208384) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 12-methyl-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.

Molecular Properties

Compound Name12-methyl-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
PubChem CID177208384
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name12-methyl-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCN1CCC2C(C1)c1cccc3c1N2CCS3
InChIInChI=1S/C14H18N2S/c1-15-6-5-12-11(9-15)10-3-2-4-13-14(10)16(12)7-8-17-13/h2-4,11-12H,5-9H2,1H3
InChIKeyGODRUUWNXHOZGK-UHFFFAOYSA-N
XLogP2.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-methyl-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene with MolForge

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Related Compounds

(11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 21302551
(11R,16S)-14-(2-methylpentyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 21302528
(2S,7R)-5-methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-8,10,12(21),14,16,18-hexaene
CID 126700323
(11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 21302519
(11R,16S)-14-(1-phenylpropan-2-yl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 21302509
14-[(4-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 22736072
(11R,16S)-14-[3-(2-methoxyphenyl)propyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 172549480
14-[(2-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 22735768
(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 56843495
(4aR,10bS)-2-methyl-1,3,4,4a,5,10b-hexahydrothiochromeno[4,3-c]pyridine;hydrochloride
CID 70427817
N-[5-fluoro-2-[4-[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide
CID 21302632
N-[5-fluoro-2-[4-[(11S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide
CID 177462710

Frequently Asked Questions

What is the IUPAC name of 12-methyl-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The IUPAC name of 12-methyl-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (CID 177208384) is 12-methyl-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.
What is the SMILES notation for 12-methyl-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The canonical SMILES for 12-methyl-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is CN1CCC2C(C1)c1cccc3c1N2CCS3.
What is the InChIKey of 12-methyl-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The InChIKey is GODRUUWNXHOZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-15-6-5-12-11(9-15)10-3-2-4-13-14(10)16(12)7-8-17-13/h2-4,11-12H,5-9H2,1H3.
What are the key properties of 12-methyl-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
12-methyl-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene has a molecular weight of 246.38 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is sourced from PubChem (CID 177208384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).