1-(4-sulfanylbutyl)-3-(thiadiazol-5-yl)urea

C7H12N4OS2 — CID 118947666

IUPAC1-(4-sulfanylbutyl)-3-(thiadiazol-5-yl)urea
SMILESO=C(NCCCCS)Nc1cnns1
InChIInChI=1S/C7H12N4OS2/c12-7(8-3-1-2-4-13)10-6-5-9-11-14-6/h5,13H,1-4H2,(H2,8,10,12)
InChIKeyPGNSLZPZVSHXOZ-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.37
Rot. Bonds5

About 1-(4-sulfanylbutyl)-3-(thiadiazol-5-yl)urea

1-(4-sulfanylbutyl)-3-(thiadiazol-5-yl)urea (PubChem CID 118947666) has the molecular formula C7H12N4OS2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-(4-sulfanylbutyl)-3-(thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(4-sulfanylbutyl)-3-(thiadiazol-5-yl)urea
PubChem CID118947666
Molecular FormulaC7H12N4OS2
Molecular Weight232.33 g/mol
Exact Mass232.05
IUPAC Name1-(4-sulfanylbutyl)-3-(thiadiazol-5-yl)urea
SMILESO=C(NCCCCS)Nc1cnns1
InChIInChI=1S/C7H12N4OS2/c12-7(8-3-1-2-4-13)10-6-5-9-11-14-6/h5,13H,1-4H2,(H2,8,10,12)
InChIKeyPGNSLZPZVSHXOZ-UHFFFAOYSA-N
XLogP1.37
TPSA66.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloropropyl)-3-(thiadiazol-5-yl)urea
CID 118947678
1-(2-fluoroethyl)-3-(thiadiazol-5-yl)urea
CID 130668369
1-(4-sulfanylidenebutyl)-3-(thiadiazol-5-yl)urea
CID 118947664
N-dodecyl-N'-(thiadiazol-5-yl)oxamide
CID 166228092
2,2-dimethyl-3-(thiadiazol-5-ylcarbamoylamino)propanoic acid
CID 114913207
3-chloro-N-(thiadiazol-5-ylcarbamoyl)propanamide
CID 107649871
5-[(thiadiazol-5-ylcarbamoylamino)methyl]furan-2-carboxylic acid
CID 114913031
1-phenyl-3-(thiadiazol-5-yl)urea;sulfane
CID 90028590
3-bromo-N-(thiadiazol-5-yl)propanamide
CID 114912011
(2S)-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid
CID 104983000
1-(4-fluorophenyl)-3-(thiadiazol-5-yl)urea
CID 11379409
N-(thiadiazol-5-yl)-2H-tetrazole-5-carboxamide
CID 114913673

Frequently Asked Questions

What is the IUPAC name of 1-(4-sulfanylbutyl)-3-(thiadiazol-5-yl)urea?
The IUPAC name of 1-(4-sulfanylbutyl)-3-(thiadiazol-5-yl)urea (CID 118947666) is 1-(4-sulfanylbutyl)-3-(thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(4-sulfanylbutyl)-3-(thiadiazol-5-yl)urea?
The canonical SMILES for 1-(4-sulfanylbutyl)-3-(thiadiazol-5-yl)urea is O=C(NCCCCS)Nc1cnns1.
What is the InChIKey of 1-(4-sulfanylbutyl)-3-(thiadiazol-5-yl)urea?
The InChIKey is PGNSLZPZVSHXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS2/c12-7(8-3-1-2-4-13)10-6-5-9-11-14-6/h5,13H,1-4H2,(H2,8,10,12).
What are the key properties of 1-(4-sulfanylbutyl)-3-(thiadiazol-5-yl)urea?
1-(4-sulfanylbutyl)-3-(thiadiazol-5-yl)urea has a molecular weight of 232.33 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfanylbutyl)-3-(thiadiazol-5-yl)urea is sourced from PubChem (CID 118947666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).