[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]thiourea

C7H9N5O3S — CID 137070012

IUPAC[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]thiourea
SMILESCn1c(O)c(C=NNC(N)=S)c(=O)[nH]c1=O
InChIInChI=1S/C7H9N5O3S/c1-12-5(14)3(2-9-11-6(8)16)4(13)10-7(12)15/h2,14H,1H3,(H3,8,11,16)(H,10,13,15)
InChIKeyQDRIQTSGCITCSN-UHFFFAOYSA-N
MW243.25 g/mol
LogP-2.05
Rot. Bonds2

About [(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]thiourea

[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]thiourea (PubChem CID 137070012) has the molecular formula C7H9N5O3S and a molecular weight of 243.25 g/mol. Its IUPAC name is [(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]thiourea
PubChem CID137070012
Molecular FormulaC7H9N5O3S
Molecular Weight243.25 g/mol
Exact Mass243.04
IUPAC Name[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]thiourea
SMILESCn1c(O)c(C=NNC(N)=S)c(=O)[nH]c1=O
InChIInChI=1S/C7H9N5O3S/c1-12-5(14)3(2-9-11-6(8)16)4(13)10-7(12)15/h2,14H,1H3,(H3,8,11,16)(H,10,13,15)
InChIKeyQDRIQTSGCITCSN-UHFFFAOYSA-N
XLogP-2.05
TPSA125.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 5-2.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]thiourea?
The IUPAC name of [(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]thiourea (CID 137070012) is [(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]thiourea.
What is the SMILES notation for [(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]thiourea?
The canonical SMILES for [(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]thiourea is Cn1c(O)c(C=NNC(N)=S)c(=O)[nH]c1=O.
What is the InChIKey of [(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]thiourea?
The InChIKey is QDRIQTSGCITCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O3S/c1-12-5(14)3(2-9-11-6(8)16)4(13)10-7(12)15/h2,14H,1H3,(H3,8,11,16)(H,10,13,15).
What are the key properties of [(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]thiourea?
[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]thiourea has a molecular weight of 243.25 g/mol, XLogP of -2.05, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]thiourea is sourced from PubChem (CID 137070012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).