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

C15H15N7OS2 — CID 137314479

IUPAC2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-phenylguanidine
SMILESCc1nnc(SCc2cc(=O)[nH]c(/N=C(/N)Nc3ccccc3)n2)s1
InChIInChI=1S/C15H15N7OS2/c1-9-21-22-15(25-9)24-8-11-7-12(23)19-14(18-11)20-13(16)17-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H4,16,17,18,19,20,23)
InChIKeyCEUDOIQOVHDHFX-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.28
Rot. Bonds5

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

2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-phenylguanidine (PubChem CID 137314479) has the molecular formula C15H15N7OS2 and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-phenylguanidine
PubChem CID137314479
Molecular FormulaC15H15N7OS2
Molecular Weight373.47 g/mol
Exact Mass373.08
IUPAC Name2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-phenylguanidine
SMILESCc1nnc(SCc2cc(=O)[nH]c(/N=C(/N)Nc3ccccc3)n2)s1
InChIInChI=1S/C15H15N7OS2/c1-9-21-22-15(25-9)24-8-11-7-12(23)19-14(18-11)20-13(16)17-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H4,16,17,18,19,20,23)
InChIKeyCEUDOIQOVHDHFX-UHFFFAOYSA-N
XLogP2.28
TPSA121.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-phenylguanidine?
The IUPAC name of 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-phenylguanidine (CID 137314479) is 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-phenylguanidine.
What is the SMILES notation for 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-phenylguanidine?
The canonical SMILES for 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-phenylguanidine is Cc1nnc(SCc2cc(=O)[nH]c(/N=C(/N)Nc3ccccc3)n2)s1.
What is the InChIKey of 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-phenylguanidine?
The InChIKey is CEUDOIQOVHDHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7OS2/c1-9-21-22-15(25-9)24-8-11-7-12(23)19-14(18-11)20-13(16)17-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H4,16,17,18,19,20,23).
What are the key properties of 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-phenylguanidine?
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-phenylguanidine has a molecular weight of 373.47 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-phenylguanidine is sourced from PubChem (CID 137314479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).