16-(4-chlorophenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),4,9,11(15)-pentaene-6-thione

C19H14ClN3S2 — CID 990657

IUPAC16-(4-chlorophenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),4,9,11(15)-pentaene-6-thione
SMILESCc1nc(=S)c2sc3nc4c(c(-c5ccc(Cl)cc5)c3c2[nH]1)CCC4
InChIInChI=1S/C19H14ClN3S2/c1-9-21-16-15-14(10-5-7-11(20)8-6-10)12-3-2-4-13(12)23-19(15)25-17(16)18(24)22-9/h5-8H,2-4H2,1H3,(H,21,22,24)
InChIKeyOKMZWAJRWDGGKX-UHFFFAOYSA-N
MW383.93 g/mol
LogP6.02
Rot. Bonds1

About 16-(4-chlorophenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),4,9,11(15)-pentaene-6-thione

16-(4-chlorophenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),4,9,11(15)-pentaene-6-thione (PubChem CID 990657) has the molecular formula C19H14ClN3S2 and a molecular weight of 383.93 g/mol. Its IUPAC name is 16-(4-chlorophenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),4,9,11(15)-pentaene-6-thione.

Molecular Properties

Compound Name16-(4-chlorophenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),4,9,11(15)-pentaene-6-thione
PubChem CID990657
Molecular FormulaC19H14ClN3S2
Molecular Weight383.93 g/mol
Exact Mass383.03
IUPAC Name16-(4-chlorophenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),4,9,11(15)-pentaene-6-thione
SMILESCc1nc(=S)c2sc3nc4c(c(-c5ccc(Cl)cc5)c3c2[nH]1)CCC4
InChIInChI=1S/C19H14ClN3S2/c1-9-21-16-15-14(10-5-7-11(20)8-6-10)12-3-2-4-13(12)23-19(15)25-17(16)18(24)22-9/h5-8H,2-4H2,1H3,(H,21,22,24)
InChIKeyOKMZWAJRWDGGKX-UHFFFAOYSA-N
XLogP6.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.93
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-(4-chlorophenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),4,9,11(15)-pentaene-6-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(4-chlorophenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),4,9,11(15)-pentaene-6-thione?
The IUPAC name of 16-(4-chlorophenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),4,9,11(15)-pentaene-6-thione (CID 990657) is 16-(4-chlorophenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),4,9,11(15)-pentaene-6-thione.
What is the SMILES notation for 16-(4-chlorophenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),4,9,11(15)-pentaene-6-thione?
The canonical SMILES for 16-(4-chlorophenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),4,9,11(15)-pentaene-6-thione is Cc1nc(=S)c2sc3nc4c(c(-c5ccc(Cl)cc5)c3c2[nH]1)CCC4.
What is the InChIKey of 16-(4-chlorophenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),4,9,11(15)-pentaene-6-thione?
The InChIKey is OKMZWAJRWDGGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3S2/c1-9-21-16-15-14(10-5-7-11(20)8-6-10)12-3-2-4-13(12)23-19(15)25-17(16)18(24)22-9/h5-8H,2-4H2,1H3,(H,21,22,24).
What are the key properties of 16-(4-chlorophenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),4,9,11(15)-pentaene-6-thione?
16-(4-chlorophenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),4,9,11(15)-pentaene-6-thione has a molecular weight of 383.93 g/mol, XLogP of 6.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-chlorophenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),4,9,11(15)-pentaene-6-thione is sourced from PubChem (CID 990657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).