1-(4-ethoxyphenyl)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine

C17H19N7O2S2 — CID 135643199

IUPAC1-(4-ethoxyphenyl)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
SMILESCCOc1ccc(N/C(N)=N/c2nc(CSc3nnc(C)s3)cc(=O)[nH]2)cc1
InChIInChI=1S/C17H19N7O2S2/c1-3-26-13-6-4-11(5-7-13)19-15(18)22-16-20-12(8-14(25)21-16)9-27-17-24-23-10(2)28-17/h4-8H,3,9H2,1-2H3,(H4,18,19,20,21,22,25)
InChIKeyUAXHXLMDNJWYMK-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.68
Rot. Bonds7

About 1-(4-ethoxyphenyl)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine

1-(4-ethoxyphenyl)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine (PubChem CID 135643199) has the molecular formula C17H19N7O2S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
PubChem CID135643199
Molecular FormulaC17H19N7O2S2
Molecular Weight417.52 g/mol
Exact Mass417.10
IUPAC Name1-(4-ethoxyphenyl)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
SMILESCCOc1ccc(N/C(N)=N/c2nc(CSc3nnc(C)s3)cc(=O)[nH]2)cc1
InChIInChI=1S/C17H19N7O2S2/c1-3-26-13-6-4-11(5-7-13)19-15(18)22-16-20-12(8-14(25)21-16)9-27-17-24-23-10(2)28-17/h4-8H,3,9H2,1-2H3,(H4,18,19,20,21,22,25)
InChIKeyUAXHXLMDNJWYMK-UHFFFAOYSA-N
XLogP2.68
TPSA131.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine?
The IUPAC name of 1-(4-ethoxyphenyl)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine (CID 135643199) is 1-(4-ethoxyphenyl)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine is CCOc1ccc(N/C(N)=N/c2nc(CSc3nnc(C)s3)cc(=O)[nH]2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine?
The InChIKey is UAXHXLMDNJWYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2S2/c1-3-26-13-6-4-11(5-7-13)19-15(18)22-16-20-12(8-14(25)21-16)9-27-17-24-23-10(2)28-17/h4-8H,3,9H2,1-2H3,(H4,18,19,20,21,22,25).
What are the key properties of 1-(4-ethoxyphenyl)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine?
1-(4-ethoxyphenyl)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine has a molecular weight of 417.52 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine is sourced from PubChem (CID 135643199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).