3-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1H-imidazole-2-thione

C10H6Cl2N4S2 — CID 81335162

IUPAC3-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(-c2c(Cl)cc(Cl)c3c2N=S=N3)c(=S)[nH]1
InChIInChI=1S/C10H6Cl2N4S2/c1-4-3-16(10(17)13-4)9-6(12)2-5(11)7-8(9)15-18-14-7/h2-3H,1H3,(H,13,17)
InChIKeyIHGNSWPLFATYKH-UHFFFAOYSA-N
MW317.23 g/mol
LogP4.88
Rot. Bonds1

About 3-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1H-imidazole-2-thione

3-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1H-imidazole-2-thione (PubChem CID 81335162) has the molecular formula C10H6Cl2N4S2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 3-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1H-imidazole-2-thione
PubChem CID81335162
Molecular FormulaC10H6Cl2N4S2
Molecular Weight317.23 g/mol
Exact Mass315.94
IUPAC Name3-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(-c2c(Cl)cc(Cl)c3c2N=S=N3)c(=S)[nH]1
InChIInChI=1S/C10H6Cl2N4S2/c1-4-3-16(10(17)13-4)9-6(12)2-5(11)7-8(9)15-18-14-7/h2-3H,1H3,(H,13,17)
InChIKeyIHGNSWPLFATYKH-UHFFFAOYSA-N
XLogP4.88
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1H-imidazole-2-thione (CID 81335162) is 3-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1H-imidazole-2-thione is Cc1cn(-c2c(Cl)cc(Cl)c3c2N=S=N3)c(=S)[nH]1.
What is the InChIKey of 3-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1H-imidazole-2-thione?
The InChIKey is IHGNSWPLFATYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N4S2/c1-4-3-16(10(17)13-4)9-6(12)2-5(11)7-8(9)15-18-14-7/h2-3H,1H3,(H,13,17).
What are the key properties of 3-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1H-imidazole-2-thione?
3-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1H-imidazole-2-thione has a molecular weight of 317.23 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).