1-[(1S)-cyclohex-2-en-1-yl]-3-(thiadiazol-5-yl)urea

C9H12N4OS — CID 164636537

IUPAC1-[(1S)-cyclohex-2-en-1-yl]-3-(thiadiazol-5-yl)urea
SMILESO=C(Nc1cnns1)N[C@@H]1C=CCCC1
InChIInChI=1S/C9H12N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h2,4,6-7H,1,3,5H2,(H2,11,12,14)/t7-/m1/s1
InChIKeyDXNIYYDMTAWWGC-SSDOTTSWSA-N
MW224.29 g/mol
LogP1.77
Rot. Bonds2

About 1-[(1S)-cyclohex-2-en-1-yl]-3-(thiadiazol-5-yl)urea

1-[(1S)-cyclohex-2-en-1-yl]-3-(thiadiazol-5-yl)urea (PubChem CID 164636537) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 1-[(1S)-cyclohex-2-en-1-yl]-3-(thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[(1S)-cyclohex-2-en-1-yl]-3-(thiadiazol-5-yl)urea
PubChem CID164636537
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name1-[(1S)-cyclohex-2-en-1-yl]-3-(thiadiazol-5-yl)urea
SMILESO=C(Nc1cnns1)N[C@@H]1C=CCCC1
InChIInChI=1S/C9H12N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h2,4,6-7H,1,3,5H2,(H2,11,12,14)/t7-/m1/s1
InChIKeyDXNIYYDMTAWWGC-SSDOTTSWSA-N
XLogP1.77
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-cyclohex-2-en-1-yl]-3-(thiadiazol-5-yl)urea?
The IUPAC name of 1-[(1S)-cyclohex-2-en-1-yl]-3-(thiadiazol-5-yl)urea (CID 164636537) is 1-[(1S)-cyclohex-2-en-1-yl]-3-(thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[(1S)-cyclohex-2-en-1-yl]-3-(thiadiazol-5-yl)urea?
The canonical SMILES for 1-[(1S)-cyclohex-2-en-1-yl]-3-(thiadiazol-5-yl)urea is O=C(Nc1cnns1)N[C@@H]1C=CCCC1.
What is the InChIKey of 1-[(1S)-cyclohex-2-en-1-yl]-3-(thiadiazol-5-yl)urea?
The InChIKey is DXNIYYDMTAWWGC-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h2,4,6-7H,1,3,5H2,(H2,11,12,14)/t7-/m1/s1.
What are the key properties of 1-[(1S)-cyclohex-2-en-1-yl]-3-(thiadiazol-5-yl)urea?
1-[(1S)-cyclohex-2-en-1-yl]-3-(thiadiazol-5-yl)urea has a molecular weight of 224.29 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-cyclohex-2-en-1-yl]-3-(thiadiazol-5-yl)urea is sourced from PubChem (CID 164636537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).