1-cyclohexyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea

C12H20N4OS2 — CID 18578423

IUPAC1-cyclohexyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCSc1nnc(NC(=O)NC2CCCCC2)s1
InChIInChI=1S/C12H20N4OS2/c1-2-8-18-12-16-15-11(19-12)14-10(17)13-9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H2,13,14,15,17)
InChIKeyBGVFIWKDVWTEIR-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.49
Rot. Bonds5

About 1-cyclohexyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea

1-cyclohexyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 18578423) has the molecular formula C12H20N4OS2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-cyclohexyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-cyclohexyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID18578423
Molecular FormulaC12H20N4OS2
Molecular Weight300.45 g/mol
Exact Mass300.11
IUPAC Name1-cyclohexyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCSc1nnc(NC(=O)NC2CCCCC2)s1
InChIInChI=1S/C12H20N4OS2/c1-2-8-18-12-16-15-11(19-12)14-10(17)13-9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H2,13,14,15,17)
InChIKeyBGVFIWKDVWTEIR-UHFFFAOYSA-N
XLogP3.49
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46826483
2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7385289
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclooctylacetamide
CID 55375715
(2S)-2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide
CID 7587202
1,1-dimethyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 91995911
N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
CID 1470452
1-cyclopropyl-3-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 43990855
3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 94705670
(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cycloheptylpropanamide
CID 8939009
1-(2-amino-5-propylsulfanylphenyl)-3-cyclohexylurea
CID 43551185
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 17402396
N-(cyclohexylcarbamoyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46826377

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-cyclohexyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 18578423) is 1-cyclohexyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-cyclohexyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-cyclohexyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea is CCCSc1nnc(NC(=O)NC2CCCCC2)s1.
What is the InChIKey of 1-cyclohexyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is BGVFIWKDVWTEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS2/c1-2-8-18-12-16-15-11(19-12)14-10(17)13-9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H2,13,14,15,17).
What are the key properties of 1-cyclohexyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
1-cyclohexyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 300.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 18578423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).