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

C9H15BrN4OS — CID 118947648

IUPAC1-(6-bromohexyl)-3-(thiadiazol-5-yl)urea
SMILESO=C(NCCCCCCBr)Nc1cnns1
InChIInChI=1S/C9H15BrN4OS/c10-5-3-1-2-4-6-11-9(15)13-8-7-12-14-16-8/h7H,1-6H2,(H2,11,13,15)
InChIKeyUYZDDCKSHANRFV-UHFFFAOYSA-N
MW307.22 g/mol
LogP2.61
Rot. Bonds7

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

1-(6-bromohexyl)-3-(thiadiazol-5-yl)urea (PubChem CID 118947648) has the molecular formula C9H15BrN4OS and a molecular weight of 307.22 g/mol. Its IUPAC name is 1-(6-bromohexyl)-3-(thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(6-bromohexyl)-3-(thiadiazol-5-yl)urea
PubChem CID118947648
Molecular FormulaC9H15BrN4OS
Molecular Weight307.22 g/mol
Exact Mass306.01
IUPAC Name1-(6-bromohexyl)-3-(thiadiazol-5-yl)urea
SMILESO=C(NCCCCCCBr)Nc1cnns1
InChIInChI=1S/C9H15BrN4OS/c10-5-3-1-2-4-6-11-9(15)13-8-7-12-14-16-8/h7H,1-6H2,(H2,11,13,15)
InChIKeyUYZDDCKSHANRFV-UHFFFAOYSA-N
XLogP2.61
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 52.61
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'}

Analyze 1-(6-bromohexyl)-3-(thiadiazol-5-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromohexyl)-3-(thiadiazol-5-yl)urea?
The IUPAC name of 1-(6-bromohexyl)-3-(thiadiazol-5-yl)urea (CID 118947648) is 1-(6-bromohexyl)-3-(thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(6-bromohexyl)-3-(thiadiazol-5-yl)urea?
The canonical SMILES for 1-(6-bromohexyl)-3-(thiadiazol-5-yl)urea is O=C(NCCCCCCBr)Nc1cnns1.
What is the InChIKey of 1-(6-bromohexyl)-3-(thiadiazol-5-yl)urea?
The InChIKey is UYZDDCKSHANRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4OS/c10-5-3-1-2-4-6-11-9(15)13-8-7-12-14-16-8/h7H,1-6H2,(H2,11,13,15).
What are the key properties of 1-(6-bromohexyl)-3-(thiadiazol-5-yl)urea?
1-(6-bromohexyl)-3-(thiadiazol-5-yl)urea has a molecular weight of 307.22 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromohexyl)-3-(thiadiazol-5-yl)urea is sourced from PubChem (CID 118947648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).