4-[3-(5-methylimidazol-1-yl)propyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7)-diene-5-thione

C19H26N4S2 — CID 45483820

IUPAC4-[3-(5-methylimidazol-1-yl)propyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7)-diene-5-thione
SMILESCc1cncn1CCCN1Cc2c(sc3c2CCCCCC3)NC1=S
InChIInChI=1S/C19H26N4S2/c1-14-11-20-13-23(14)10-6-9-22-12-16-15-7-4-2-3-5-8-17(15)25-18(16)21-19(22)24/h11,13H,2-10,12H2,1H3,(H,21,24)
InChIKeyRWLDZVBHKPEKJQ-UHFFFAOYSA-N
MW374.58 g/mol
LogP4.51
Rot. Bonds4

About 4-[3-(5-methylimidazol-1-yl)propyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7)-diene-5-thione

4-[3-(5-methylimidazol-1-yl)propyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7)-diene-5-thione (PubChem CID 45483820) has the molecular formula C19H26N4S2 and a molecular weight of 374.58 g/mol. Its IUPAC name is 4-[3-(5-methylimidazol-1-yl)propyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7)-diene-5-thione.

Molecular Properties

Compound Name4-[3-(5-methylimidazol-1-yl)propyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7)-diene-5-thione
PubChem CID45483820
Molecular FormulaC19H26N4S2
Molecular Weight374.58 g/mol
Exact Mass374.16
IUPAC Name4-[3-(5-methylimidazol-1-yl)propyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7)-diene-5-thione
SMILESCc1cncn1CCCN1Cc2c(sc3c2CCCCCC3)NC1=S
InChIInChI=1S/C19H26N4S2/c1-14-11-20-13-23(14)10-6-9-22-12-16-15-7-4-2-3-5-8-17(15)25-18(16)21-19(22)24/h11,13H,2-10,12H2,1H3,(H,21,24)
InChIKeyRWLDZVBHKPEKJQ-UHFFFAOYSA-N
XLogP4.51
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.58
LogP ≤ 54.51
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 4-[3-(5-methylimidazol-1-yl)propyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7)-diene-5-thione?
The IUPAC name of 4-[3-(5-methylimidazol-1-yl)propyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7)-diene-5-thione (CID 45483820) is 4-[3-(5-methylimidazol-1-yl)propyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7)-diene-5-thione.
What is the SMILES notation for 4-[3-(5-methylimidazol-1-yl)propyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7)-diene-5-thione?
The canonical SMILES for 4-[3-(5-methylimidazol-1-yl)propyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7)-diene-5-thione is Cc1cncn1CCCN1Cc2c(sc3c2CCCCCC3)NC1=S.
What is the InChIKey of 4-[3-(5-methylimidazol-1-yl)propyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7)-diene-5-thione?
The InChIKey is RWLDZVBHKPEKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4S2/c1-14-11-20-13-23(14)10-6-9-22-12-16-15-7-4-2-3-5-8-17(15)25-18(16)21-19(22)24/h11,13H,2-10,12H2,1H3,(H,21,24).
What are the key properties of 4-[3-(5-methylimidazol-1-yl)propyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7)-diene-5-thione?
4-[3-(5-methylimidazol-1-yl)propyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7)-diene-5-thione has a molecular weight of 374.58 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-methylimidazol-1-yl)propyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7)-diene-5-thione is sourced from PubChem (CID 45483820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).