5,6-dichloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione

C16H19Cl2N3S — CID 21251949

IUPAC5,6-dichloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
SMILESCC(C)=CCN1Cc2cc(Cl)c(Cl)c3[nH]c(=S)n(c23)CC1C
InChIInChI=1S/C16H19Cl2N3S/c1-9(2)4-5-20-8-11-6-12(17)13(18)14-15(11)21(7-10(20)3)16(22)19-14/h4,6,10H,5,7-8H2,1-3H3,(H,19,22)
InChIKeyROQNJTBXZCAOED-UHFFFAOYSA-N
MW356.32 g/mol
LogP5.18
Rot. Bonds2

About 5,6-dichloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione

5,6-dichloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione (PubChem CID 21251949) has the molecular formula C16H19Cl2N3S and a molecular weight of 356.32 g/mol. Its IUPAC name is 5,6-dichloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione.

Molecular Properties

Compound Name5,6-dichloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
PubChem CID21251949
Molecular FormulaC16H19Cl2N3S
Molecular Weight356.32 g/mol
Exact Mass355.07
IUPAC Name5,6-dichloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
SMILESCC(C)=CCN1Cc2cc(Cl)c(Cl)c3[nH]c(=S)n(c23)CC1C
InChIInChI=1S/C16H19Cl2N3S/c1-9(2)4-5-20-8-11-6-12(17)13(18)14-15(11)21(7-10(20)3)16(22)19-14/h4,6,10H,5,7-8H2,1-3H3,(H,19,22)
InChIKeyROQNJTBXZCAOED-UHFFFAOYSA-N
XLogP5.18
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.32
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
CID 3010445
6-chloro-10-(3-ethylpent-2-enyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
CID 3010458
(11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
CID 3002784
11-methyl-10-prop-2-enyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
CID 3010459
(11S)-7-chloro-10-[(E)-hex-2-enyl]-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
CID 22869644
12-chloro-7-(3-methylbut-2-enyl)-2,4,7-triazatetracyclo[6.5.2.04,14.011,15]pentadeca-1(13),11,14-triene-3-thione
CID 3001367
7-bromo-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
CID 3010439
(11R,12S)-11,12-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
CID 3001359
(11S)-7-bromo-11-methyl-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
CID 44583147
(11S)-10-(2,2-dimethylbut-3-enyl)-11-methyl-2-sulfanylidene-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbaldehyde
CID 3006156
2,4-dimethyl-1-(3-methylbut-2-enyl)pyrrolidine
CID 126995395
3-[(3,4-dichlorophenyl)methyl]-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine
CID 67909385

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The IUPAC name of 5,6-dichloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione (CID 21251949) is 5,6-dichloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione.
What is the SMILES notation for 5,6-dichloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The canonical SMILES for 5,6-dichloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione is CC(C)=CCN1Cc2cc(Cl)c(Cl)c3[nH]c(=S)n(c23)CC1C.
What is the InChIKey of 5,6-dichloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The InChIKey is ROQNJTBXZCAOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3S/c1-9(2)4-5-20-8-11-6-12(17)13(18)14-15(11)21(7-10(20)3)16(22)19-14/h4,6,10H,5,7-8H2,1-3H3,(H,19,22).
What are the key properties of 5,6-dichloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
5,6-dichloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione has a molecular weight of 356.32 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione is sourced from PubChem (CID 21251949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).