5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)iminomethyl]thiophene-2-carbonitrile

C10H7N5OS2 — CID 168967757

IUPAC5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)iminomethyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(/C=N/c2c(N)[nH]c(=S)[nH]c2=O)s1
InChIInChI=1S/C10H7N5OS2/c11-3-5-1-2-6(18-5)4-13-7-8(12)14-10(17)15-9(7)16/h1-2,4H,(H4,12,14,15,16,17)/b13-4+
InChIKeyUWBWNPDLKZAEDT-YIXHJXPBSA-N
MW277.33 g/mol
LogP1.70
Rot. Bonds2

About 5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)iminomethyl]thiophene-2-carbonitrile

5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)iminomethyl]thiophene-2-carbonitrile (PubChem CID 168967757) has the molecular formula C10H7N5OS2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)iminomethyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)iminomethyl]thiophene-2-carbonitrile
PubChem CID168967757
Molecular FormulaC10H7N5OS2
Molecular Weight277.33 g/mol
Exact Mass277.01
IUPAC Name5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)iminomethyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(/C=N/c2c(N)[nH]c(=S)[nH]c2=O)s1
InChIInChI=1S/C10H7N5OS2/c11-3-5-1-2-6(18-5)4-13-7-8(12)14-10(17)15-9(7)16/h1-2,4H,(H4,12,14,15,16,17)/b13-4+
InChIKeyUWBWNPDLKZAEDT-YIXHJXPBSA-N
XLogP1.70
TPSA110.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)iminomethyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)iminomethyl]thiophene-2-carbonitrile (CID 168967757) is 5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)iminomethyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)iminomethyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)iminomethyl]thiophene-2-carbonitrile is N#Cc1ccc(/C=N/c2c(N)[nH]c(=S)[nH]c2=O)s1.
What is the InChIKey of 5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)iminomethyl]thiophene-2-carbonitrile?
The InChIKey is UWBWNPDLKZAEDT-YIXHJXPBSA-N. The full InChI is InChI=1S/C10H7N5OS2/c11-3-5-1-2-6(18-5)4-13-7-8(12)14-10(17)15-9(7)16/h1-2,4H,(H4,12,14,15,16,17)/b13-4+.
What are the key properties of 5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)iminomethyl]thiophene-2-carbonitrile?
5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)iminomethyl]thiophene-2-carbonitrile has a molecular weight of 277.33 g/mol, XLogP of 1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)iminomethyl]thiophene-2-carbonitrile is sourced from PubChem (CID 168967757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).