[(E)-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiourea

C8H12N6O2S — CID 21178581

IUPAC[(E)-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiourea
SMILESCn1c(N)c(/C=N/NC(N)=S)c(=O)n(C)c1=O
InChIInChI=1S/C8H12N6O2S/c1-13-5(9)4(3-11-12-7(10)17)6(15)14(2)8(13)16/h3H,9H2,1-2H3,(H3,10,12,17)/b11-3+
InChIKeyFRMJIQZAQGSOIR-QDEBKDIKSA-N
MW256.29 g/mol
LogP-2.17
Rot. Bonds2

About [(E)-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiourea

[(E)-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiourea (PubChem CID 21178581) has the molecular formula C8H12N6O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is [(E)-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiourea
PubChem CID21178581
Molecular FormulaC8H12N6O2S
Molecular Weight256.29 g/mol
Exact Mass256.07
IUPAC Name[(E)-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiourea
SMILESCn1c(N)c(/C=N/NC(N)=S)c(=O)n(C)c1=O
InChIInChI=1S/C8H12N6O2S/c1-13-5(9)4(3-11-12-7(10)17)6(15)14(2)8(13)16/h3H,9H2,1-2H3,(H3,10,12,17)/b11-3+
InChIKeyFRMJIQZAQGSOIR-QDEBKDIKSA-N
XLogP-2.17
TPSA120.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 5-2.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [(E)-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiourea (CID 21178581) is [(E)-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiourea is Cn1c(N)c(/C=N/NC(N)=S)c(=O)n(C)c1=O.
What is the InChIKey of [(E)-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiourea?
The InChIKey is FRMJIQZAQGSOIR-QDEBKDIKSA-N. The full InChI is InChI=1S/C8H12N6O2S/c1-13-5(9)4(3-11-12-7(10)17)6(15)14(2)8(13)16/h3H,9H2,1-2H3,(H3,10,12,17)/b11-3+.
What are the key properties of [(E)-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiourea?
[(E)-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiourea has a molecular weight of 256.29 g/mol, XLogP of -2.17, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiourea is sourced from PubChem (CID 21178581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).