1-(6-sulfanylidenehexyl)-3-(thiadiazol-5-yl)urea

C9H14N4OS2 — CID 118947621

IUPAC1-(6-sulfanylidenehexyl)-3-(thiadiazol-5-yl)urea
SMILESO=C(NCCCCCC=S)Nc1cnns1
InChIInChI=1S/C9H14N4OS2/c14-9(12-8-7-11-13-16-8)10-5-3-1-2-4-6-15/h6-7H,1-5H2,(H2,10,12,14)
InChIKeyNDACVHGIMYOVBG-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.22
Rot. Bonds7

About 1-(6-sulfanylidenehexyl)-3-(thiadiazol-5-yl)urea

1-(6-sulfanylidenehexyl)-3-(thiadiazol-5-yl)urea (PubChem CID 118947621) has the molecular formula C9H14N4OS2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 1-(6-sulfanylidenehexyl)-3-(thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(6-sulfanylidenehexyl)-3-(thiadiazol-5-yl)urea
PubChem CID118947621
Molecular FormulaC9H14N4OS2
Molecular Weight258.37 g/mol
Exact Mass258.06
IUPAC Name1-(6-sulfanylidenehexyl)-3-(thiadiazol-5-yl)urea
SMILESO=C(NCCCCCC=S)Nc1cnns1
InChIInChI=1S/C9H14N4OS2/c14-9(12-8-7-11-13-16-8)10-5-3-1-2-4-6-15/h6-7H,1-5H2,(H2,10,12,14)
InChIKeyNDACVHGIMYOVBG-UHFFFAOYSA-N
XLogP2.22
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-sulfanylidenehexyl)-3-(thiadiazol-5-yl)urea?
The IUPAC name of 1-(6-sulfanylidenehexyl)-3-(thiadiazol-5-yl)urea (CID 118947621) is 1-(6-sulfanylidenehexyl)-3-(thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(6-sulfanylidenehexyl)-3-(thiadiazol-5-yl)urea?
The canonical SMILES for 1-(6-sulfanylidenehexyl)-3-(thiadiazol-5-yl)urea is O=C(NCCCCCC=S)Nc1cnns1.
What is the InChIKey of 1-(6-sulfanylidenehexyl)-3-(thiadiazol-5-yl)urea?
The InChIKey is NDACVHGIMYOVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS2/c14-9(12-8-7-11-13-16-8)10-5-3-1-2-4-6-15/h6-7H,1-5H2,(H2,10,12,14).
What are the key properties of 1-(6-sulfanylidenehexyl)-3-(thiadiazol-5-yl)urea?
1-(6-sulfanylidenehexyl)-3-(thiadiazol-5-yl)urea has a molecular weight of 258.37 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-sulfanylidenehexyl)-3-(thiadiazol-5-yl)urea is sourced from PubChem (CID 118947621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).