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

C17H20ClN3S — CID 3001367

IUPAC12-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
SMILESCC(C)=CCN1CCn2c(=S)[nH]c3cc(Cl)c4c(c32)C1CC4
InChIInChI=1S/C17H20ClN3S/c1-10(2)5-6-20-7-8-21-16-13(19-17(21)22)9-12(18)11-3-4-14(20)15(11)16/h5,9,14H,3-4,6-8H2,1-2H3,(H,19,22)
InChIKeyIDVVAKCLRRWZNG-UHFFFAOYSA-N
MW333.89 g/mol
LogP4.62
Rot. Bonds2

About 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

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 (PubChem CID 3001367) has the molecular formula C17H20ClN3S and a molecular weight of 333.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID3001367
Molecular FormulaC17H20ClN3S
Molecular Weight333.89 g/mol
Exact Mass333.11
IUPAC Name12-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
SMILESCC(C)=CCN1CCn2c(=S)[nH]c3cc(Cl)c4c(c32)C1CC4
InChIInChI=1S/C17H20ClN3S/c1-10(2)5-6-20-7-8-21-16-13(19-17(21)22)9-12(18)11-3-4-14(20)15(11)16/h5,9,14H,3-4,6-8H2,1-2H3,(H,19,22)
InChIKeyIDVVAKCLRRWZNG-UHFFFAOYSA-N
XLogP4.62
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.89
LogP ≤ 54.62
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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=CCN1CCn2c(=S)[nH]c3cc(Cl)c4c(c32)C1CC4.
What is the InChIKey of 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?
The InChIKey is IDVVAKCLRRWZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3S/c1-10(2)5-6-20-7-8-21-16-13(19-17(21)22)9-12(18)11-3-4-14(20)15(11)16/h5,9,14H,3-4,6-8H2,1-2H3,(H,19,22).
What are the key properties of 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?
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 has a molecular weight of 333.89 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3001367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).