1-[[2-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-4-chlorophenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one

C19H21ClN4OS2 — CID 170959666

IUPAC1-[[2-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-4-chlorophenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESC/C(=N\SC(C)(C)C)c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIInChI=1S/C19H21ClN4OS2/c1-11(23-27-19(2,3)4)14-9-13(20)6-5-12(14)10-24-15-7-8-21-16(15)17(25)22-18(24)26/h5-9,21H,10H2,1-4H3,(H,22,25,26)/b23-11+
InChIKeyTVPHSVWOHZUZRV-FOKLQQMPSA-N
MW420.99 g/mol
LogP5.34
Rot. Bonds4

About 1-[[2-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-4-chlorophenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one

1-[[2-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-4-chlorophenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 170959666) has the molecular formula C19H21ClN4OS2 and a molecular weight of 420.99 g/mol. Its IUPAC name is 1-[[2-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-4-chlorophenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[[2-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-4-chlorophenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID170959666
Molecular FormulaC19H21ClN4OS2
Molecular Weight420.99 g/mol
Exact Mass420.08
IUPAC Name1-[[2-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-4-chlorophenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESC/C(=N\SC(C)(C)C)c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIInChI=1S/C19H21ClN4OS2/c1-11(23-27-19(2,3)4)14-9-13(20)6-5-12(14)10-24-15-7-8-21-16(15)17(25)22-18(24)26/h5-9,21H,10H2,1-4H3,(H,22,25,26)/b23-11+
InChIKeyTVPHSVWOHZUZRV-FOKLQQMPSA-N
XLogP5.34
TPSA65.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.99
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-4-chlorophenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 1-[[2-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-4-chlorophenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 170959666) is 1-[[2-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-4-chlorophenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 1-[[2-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-4-chlorophenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 1-[[2-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-4-chlorophenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one is C/C(=N\SC(C)(C)C)c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21.
What is the InChIKey of 1-[[2-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-4-chlorophenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is TVPHSVWOHZUZRV-FOKLQQMPSA-N. The full InChI is InChI=1S/C19H21ClN4OS2/c1-11(23-27-19(2,3)4)14-9-13(20)6-5-12(14)10-24-15-7-8-21-16(15)17(25)22-18(24)26/h5-9,21H,10H2,1-4H3,(H,22,25,26)/b23-11+.
What are the key properties of 1-[[2-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-4-chlorophenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
1-[[2-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-4-chlorophenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 420.99 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-4-chlorophenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 170959666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).