2-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine

C11H15N7OS2 — CID 70468540

IUPAC2-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine
SMILESNC(N)=NC(SCCNc1nccc(=O)[nH]1)c1cscn1
InChIInChI=1S/C11H15N7OS2/c12-10(13)18-9(7-5-20-6-16-7)21-4-3-15-11-14-2-1-8(19)17-11/h1-2,5-6,9H,3-4H2,(H4,12,13,18)(H2,14,15,17,19)
InChIKeyCCMPBRDNYWZVBM-UHFFFAOYSA-N
MW325.42 g/mol
LogP0.34
Rot. Bonds7

About 2-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine

2-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 70468540) has the molecular formula C11H15N7OS2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine
PubChem CID70468540
Molecular FormulaC11H15N7OS2
Molecular Weight325.42 g/mol
Exact Mass325.08
IUPAC Name2-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine
SMILESNC(N)=NC(SCCNc1nccc(=O)[nH]1)c1cscn1
InChIInChI=1S/C11H15N7OS2/c12-10(13)18-9(7-5-20-6-16-7)21-4-3-15-11-14-2-1-8(19)17-11/h1-2,5-6,9H,3-4H2,(H4,12,13,18)(H2,14,15,17,19)
InChIKeyCCMPBRDNYWZVBM-UHFFFAOYSA-N
XLogP0.34
TPSA135.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 2-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine (CID 70468540) is 2-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine is NC(N)=NC(SCCNc1nccc(=O)[nH]1)c1cscn1.
What is the InChIKey of 2-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is CCMPBRDNYWZVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7OS2/c12-10(13)18-9(7-5-20-6-16-7)21-4-3-15-11-14-2-1-8(19)17-11/h1-2,5-6,9H,3-4H2,(H4,12,13,18)(H2,14,15,17,19).
What are the key properties of 2-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine?
2-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 325.42 g/mol, XLogP of 0.34, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 70468540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).