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

C7H10N4OS2 — CID 118947664

IUPAC1-(4-sulfanylidenebutyl)-3-(thiadiazol-5-yl)urea
SMILESO=C(NCCCC=S)Nc1cnns1
InChIInChI=1S/C7H10N4OS2/c12-7(8-3-1-2-4-13)10-6-5-9-11-14-6/h4-5H,1-3H2,(H2,8,10,12)
InChIKeyHZXFODGDDSLNIC-UHFFFAOYSA-N
MW230.32 g/mol
LogP1.44
Rot. Bonds5

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

1-(4-sulfanylidenebutyl)-3-(thiadiazol-5-yl)urea (PubChem CID 118947664) has the molecular formula C7H10N4OS2 and a molecular weight of 230.32 g/mol. Its IUPAC name is 1-(4-sulfanylidenebutyl)-3-(thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(4-sulfanylidenebutyl)-3-(thiadiazol-5-yl)urea
PubChem CID118947664
Molecular FormulaC7H10N4OS2
Molecular Weight230.32 g/mol
Exact Mass230.03
IUPAC Name1-(4-sulfanylidenebutyl)-3-(thiadiazol-5-yl)urea
SMILESO=C(NCCCC=S)Nc1cnns1
InChIInChI=1S/C7H10N4OS2/c12-7(8-3-1-2-4-13)10-6-5-9-11-14-6/h4-5H,1-3H2,(H2,8,10,12)
InChIKeyHZXFODGDDSLNIC-UHFFFAOYSA-N
XLogP1.44
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 51.44
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-(4-sulfanylidenebutyl)-3-(thiadiazol-5-yl)urea?
The IUPAC name of 1-(4-sulfanylidenebutyl)-3-(thiadiazol-5-yl)urea (CID 118947664) is 1-(4-sulfanylidenebutyl)-3-(thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(4-sulfanylidenebutyl)-3-(thiadiazol-5-yl)urea?
The canonical SMILES for 1-(4-sulfanylidenebutyl)-3-(thiadiazol-5-yl)urea is O=C(NCCCC=S)Nc1cnns1.
What is the InChIKey of 1-(4-sulfanylidenebutyl)-3-(thiadiazol-5-yl)urea?
The InChIKey is HZXFODGDDSLNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4OS2/c12-7(8-3-1-2-4-13)10-6-5-9-11-14-6/h4-5H,1-3H2,(H2,8,10,12).
What are the key properties of 1-(4-sulfanylidenebutyl)-3-(thiadiazol-5-yl)urea?
1-(4-sulfanylidenebutyl)-3-(thiadiazol-5-yl)urea has a molecular weight of 230.32 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfanylidenebutyl)-3-(thiadiazol-5-yl)urea is sourced from PubChem (CID 118947664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).