[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]thiourea

C7H9N5OS2 — CID 3659428

IUPAC[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]thiourea
SMILESCc1[nH]c(=S)[nH]c(=O)c1C=NNC(N)=S
InChIInChI=1S/C7H9N5OS2/c1-3-4(2-9-12-6(8)14)5(13)11-7(15)10-3/h2H,1H3,(H3,8,12,14)(H2,10,11,13,15)
InChIKeyCYZAMADULYIGOW-UHFFFAOYSA-N
MW243.32 g/mol
LogP-0.09
Rot. Bonds2

About [(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]thiourea

[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]thiourea (PubChem CID 3659428) has the molecular formula C7H9N5OS2 and a molecular weight of 243.32 g/mol. Its IUPAC name is [(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]thiourea
PubChem CID3659428
Molecular FormulaC7H9N5OS2
Molecular Weight243.32 g/mol
Exact Mass243.02
IUPAC Name[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]thiourea
SMILESCc1[nH]c(=S)[nH]c(=O)c1C=NNC(N)=S
InChIInChI=1S/C7H9N5OS2/c1-3-4(2-9-12-6(8)14)5(13)11-7(15)10-3/h2H,1H3,(H3,8,12,14)(H2,10,11,13,15)
InChIKeyCYZAMADULYIGOW-UHFFFAOYSA-N
XLogP-0.09
TPSA99.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-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 [(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]thiourea?
The IUPAC name of [(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]thiourea (CID 3659428) is [(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]thiourea.
What is the SMILES notation for [(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]thiourea?
The canonical SMILES for [(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]thiourea is Cc1[nH]c(=S)[nH]c(=O)c1C=NNC(N)=S.
What is the InChIKey of [(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]thiourea?
The InChIKey is CYZAMADULYIGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5OS2/c1-3-4(2-9-12-6(8)14)5(13)11-7(15)10-3/h2H,1H3,(H3,8,12,14)(H2,10,11,13,15).
What are the key properties of [(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]thiourea?
[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]thiourea has a molecular weight of 243.32 g/mol, XLogP of -0.09, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]thiourea is sourced from PubChem (CID 3659428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).