6-imino-13-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbothioamide

C19H23N5O2S — CID 663750

IUPAC6-imino-13-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbothioamide
SMILES[H]/N=c1\c(C(N)=S)cc2c(=O)n3cc(C)ccc3nc2n1CCCOC(C)C
InChIInChI=1S/C19H23N5O2S/c1-11(2)26-8-4-7-23-16(20)13(17(21)27)9-14-18(23)22-15-6-5-12(3)10-24(15)19(14)25/h5-6,9-11,20H,4,7-8H2,1-3H3,(H2,21,27)/b20-16+
InChIKeyWGICCZGJTWGSLT-CAPFRKAQSA-N
MW385.49 g/mol
LogP1.89
Rot. Bonds6

About 6-imino-13-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbothioamide

6-imino-13-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbothioamide (PubChem CID 663750) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 6-imino-13-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbothioamide.

Molecular Properties

Compound Name6-imino-13-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbothioamide
PubChem CID663750
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name6-imino-13-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbothioamide
SMILES[H]/N=c1\c(C(N)=S)cc2c(=O)n3cc(C)ccc3nc2n1CCCOC(C)C
InChIInChI=1S/C19H23N5O2S/c1-11(2)26-8-4-7-23-16(20)13(17(21)27)9-14-18(23)22-15-6-5-12(3)10-24(15)19(14)25/h5-6,9-11,20H,4,7-8H2,1-3H3,(H2,21,27)/b20-16+
InChIKeyWGICCZGJTWGSLT-CAPFRKAQSA-N
XLogP1.89
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-imino-13-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbothioamide?
The IUPAC name of 6-imino-13-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbothioamide (CID 663750) is 6-imino-13-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbothioamide.
What is the SMILES notation for 6-imino-13-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbothioamide?
The canonical SMILES for 6-imino-13-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbothioamide is [H]/N=c1\c(C(N)=S)cc2c(=O)n3cc(C)ccc3nc2n1CCCOC(C)C.
What is the InChIKey of 6-imino-13-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbothioamide?
The InChIKey is WGICCZGJTWGSLT-CAPFRKAQSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-11(2)26-8-4-7-23-16(20)13(17(21)27)9-14-18(23)22-15-6-5-12(3)10-24(15)19(14)25/h5-6,9-11,20H,4,7-8H2,1-3H3,(H2,21,27)/b20-16+.
What are the key properties of 6-imino-13-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbothioamide?
6-imino-13-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbothioamide has a molecular weight of 385.49 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-13-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbothioamide is sourced from PubChem (CID 663750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).