1,1-dicyclohexyl-3-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea

C19H30N4O2S2 — CID 143074797

IUPAC1,1-dicyclohexyl-3-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)(C=O)Sc1nnc(NC(=O)N(C2CCCCC2)C2CCCCC2)s1
InChIInChI=1S/C19H30N4O2S2/c1-19(2,13-24)27-18-22-21-16(26-18)20-17(25)23(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h13-15H,3-12H2,1-2H3,(H,20,21,25)
InChIKeyDTFMPFDLMLKOKV-UHFFFAOYSA-N
MW410.61 g/mol
LogP5.11
Rot. Bonds6

About 1,1-dicyclohexyl-3-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea

1,1-dicyclohexyl-3-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea (PubChem CID 143074797) has the molecular formula C19H30N4O2S2 and a molecular weight of 410.61 g/mol. Its IUPAC name is 1,1-dicyclohexyl-3-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1,1-dicyclohexyl-3-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
PubChem CID143074797
Molecular FormulaC19H30N4O2S2
Molecular Weight410.61 g/mol
Exact Mass410.18
IUPAC Name1,1-dicyclohexyl-3-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)(C=O)Sc1nnc(NC(=O)N(C2CCCCC2)C2CCCCC2)s1
InChIInChI=1S/C19H30N4O2S2/c1-19(2,13-24)27-18-22-21-16(26-18)20-17(25)23(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h13-15H,3-12H2,1-2H3,(H,20,21,25)
InChIKeyDTFMPFDLMLKOKV-UHFFFAOYSA-N
XLogP5.11
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.61
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[5-[[cyclohexyl(cyclopentyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 66872747
3-(5-bromo-1,3-thiazol-2-yl)-1,1-dicyclohexylurea
CID 11176632
1-(2-cyclopropylethyl)-1-methyl-3-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 146149705
tert-butyl 4-[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]butanoate
CID 58183155
4-[cyclohexyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 87412592
1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea
CID 87192872
2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazole-5-sulfonic acid
CID 87416992
N-cyclopentyl-N-cyclopropyl-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 87019093
1-cyclopentyl-1-(4-methylcyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea
CID 141119422
1-tert-butyl-3-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587215
ethyl 2-[[5-[[(4-methylcyclohexyl)-(oxan-4-yl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 66872366
(2S)-2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide
CID 7587202

Frequently Asked Questions

What is the IUPAC name of 1,1-dicyclohexyl-3-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1,1-dicyclohexyl-3-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea (CID 143074797) is 1,1-dicyclohexyl-3-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1,1-dicyclohexyl-3-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1,1-dicyclohexyl-3-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea is CC(C)(C=O)Sc1nnc(NC(=O)N(C2CCCCC2)C2CCCCC2)s1.
What is the InChIKey of 1,1-dicyclohexyl-3-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is DTFMPFDLMLKOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S2/c1-19(2,13-24)27-18-22-21-16(26-18)20-17(25)23(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h13-15H,3-12H2,1-2H3,(H,20,21,25).
What are the key properties of 1,1-dicyclohexyl-3-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
1,1-dicyclohexyl-3-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 410.61 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dicyclohexyl-3-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 143074797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).