1-(3-chloropropyl)-3-(thiadiazol-5-yl)urea

C6H9ClN4OS — CID 118947678

IUPAC1-(3-chloropropyl)-3-(thiadiazol-5-yl)urea
SMILESO=C(NCCCCl)Nc1cnns1
InChIInChI=1S/C6H9ClN4OS/c7-2-1-3-8-6(12)10-5-4-9-11-13-5/h4H,1-3H2,(H2,8,10,12)
InChIKeyAHEFWTMJGOEYFK-UHFFFAOYSA-N
MW220.68 g/mol
LogP1.29
Rot. Bonds4

About 1-(3-chloropropyl)-3-(thiadiazol-5-yl)urea

1-(3-chloropropyl)-3-(thiadiazol-5-yl)urea (PubChem CID 118947678) has the molecular formula C6H9ClN4OS and a molecular weight of 220.68 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3-(thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(3-chloropropyl)-3-(thiadiazol-5-yl)urea
PubChem CID118947678
Molecular FormulaC6H9ClN4OS
Molecular Weight220.68 g/mol
Exact Mass220.02
IUPAC Name1-(3-chloropropyl)-3-(thiadiazol-5-yl)urea
SMILESO=C(NCCCCl)Nc1cnns1
InChIInChI=1S/C6H9ClN4OS/c7-2-1-3-8-6(12)10-5-4-9-11-13-5/h4H,1-3H2,(H2,8,10,12)
InChIKeyAHEFWTMJGOEYFK-UHFFFAOYSA-N
XLogP1.29
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-3-(thiadiazol-5-yl)urea?
The IUPAC name of 1-(3-chloropropyl)-3-(thiadiazol-5-yl)urea (CID 118947678) is 1-(3-chloropropyl)-3-(thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(3-chloropropyl)-3-(thiadiazol-5-yl)urea?
The canonical SMILES for 1-(3-chloropropyl)-3-(thiadiazol-5-yl)urea is O=C(NCCCCl)Nc1cnns1.
What is the InChIKey of 1-(3-chloropropyl)-3-(thiadiazol-5-yl)urea?
The InChIKey is AHEFWTMJGOEYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN4OS/c7-2-1-3-8-6(12)10-5-4-9-11-13-5/h4H,1-3H2,(H2,8,10,12).
What are the key properties of 1-(3-chloropropyl)-3-(thiadiazol-5-yl)urea?
1-(3-chloropropyl)-3-(thiadiazol-5-yl)urea has a molecular weight of 220.68 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-3-(thiadiazol-5-yl)urea is sourced from PubChem (CID 118947678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).