1,3-diamino-1-(4-sulfanylidene-1H-pyrimidin-6-yl)urea

C5H8N6OS — CID 174622731

IUPAC1,3-diamino-1-(4-sulfanylidene-1H-pyrimidin-6-yl)urea
SMILESNNC(=O)N(N)c1cc(=S)nc[nH]1
InChIInChI=1S/C5H8N6OS/c6-10-5(12)11(7)3-1-4(13)9-2-8-3/h1-2H,6-7H2,(H,10,12)(H,8,9,13)
InChIKeyIGOPHMJMLHCNSF-UHFFFAOYSA-N
MW200.23 g/mol
LogP-0.60
Rot. Bonds1

About 1,3-diamino-1-(4-sulfanylidene-1H-pyrimidin-6-yl)urea

1,3-diamino-1-(4-sulfanylidene-1H-pyrimidin-6-yl)urea (PubChem CID 174622731) has the molecular formula C5H8N6OS and a molecular weight of 200.23 g/mol. Its IUPAC name is 1,3-diamino-1-(4-sulfanylidene-1H-pyrimidin-6-yl)urea.

Molecular Properties

Compound Name1,3-diamino-1-(4-sulfanylidene-1H-pyrimidin-6-yl)urea
PubChem CID174622731
Molecular FormulaC5H8N6OS
Molecular Weight200.23 g/mol
Exact Mass200.05
IUPAC Name1,3-diamino-1-(4-sulfanylidene-1H-pyrimidin-6-yl)urea
SMILESNNC(=O)N(N)c1cc(=S)nc[nH]1
InChIInChI=1S/C5H8N6OS/c6-10-5(12)11(7)3-1-4(13)9-2-8-3/h1-2H,6-7H2,(H,10,12)(H,8,9,13)
InChIKeyIGOPHMJMLHCNSF-UHFFFAOYSA-N
XLogP-0.60
TPSA113.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 1,3-diamino-1-(4-sulfanylidene-1H-pyrimidin-6-yl)urea?
The IUPAC name of 1,3-diamino-1-(4-sulfanylidene-1H-pyrimidin-6-yl)urea (CID 174622731) is 1,3-diamino-1-(4-sulfanylidene-1H-pyrimidin-6-yl)urea.
What is the SMILES notation for 1,3-diamino-1-(4-sulfanylidene-1H-pyrimidin-6-yl)urea?
The canonical SMILES for 1,3-diamino-1-(4-sulfanylidene-1H-pyrimidin-6-yl)urea is NNC(=O)N(N)c1cc(=S)nc[nH]1.
What is the InChIKey of 1,3-diamino-1-(4-sulfanylidene-1H-pyrimidin-6-yl)urea?
The InChIKey is IGOPHMJMLHCNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N6OS/c6-10-5(12)11(7)3-1-4(13)9-2-8-3/h1-2H,6-7H2,(H,10,12)(H,8,9,13).
What are the key properties of 1,3-diamino-1-(4-sulfanylidene-1H-pyrimidin-6-yl)urea?
1,3-diamino-1-(4-sulfanylidene-1H-pyrimidin-6-yl)urea has a molecular weight of 200.23 g/mol, XLogP of -0.60, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-(4-sulfanylidene-1H-pyrimidin-6-yl)urea is sourced from PubChem (CID 174622731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).