1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxy-4-methylpentyl)urea

C13H24N4O2S — CID 111473245

IUPAC1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxy-4-methylpentyl)urea
SMILESCCCCc1nnc(NC(=O)NCCC(O)C(C)C)s1
InChIInChI=1S/C13H24N4O2S/c1-4-5-6-11-16-17-13(20-11)15-12(19)14-8-7-10(18)9(2)3/h9-10,18H,4-8H2,1-3H3,(H2,14,15,17,19)
InChIKeyFXEDKZBSJPQVFL-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.41
Rot. Bonds8

About 1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxy-4-methylpentyl)urea

1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxy-4-methylpentyl)urea (PubChem CID 111473245) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxy-4-methylpentyl)urea.

Molecular Properties

Compound Name1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxy-4-methylpentyl)urea
PubChem CID111473245
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxy-4-methylpentyl)urea
SMILESCCCCc1nnc(NC(=O)NCCC(O)C(C)C)s1
InChIInChI=1S/C13H24N4O2S/c1-4-5-6-11-16-17-13(20-11)15-12(19)14-8-7-10(18)9(2)3/h9-10,18H,4-8H2,1-3H3,(H2,14,15,17,19)
InChIKeyFXEDKZBSJPQVFL-UHFFFAOYSA-N
XLogP2.41
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 47199526
4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
CID 122074087
1-(4-hydroxy-2-methylbutyl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea
CID 111473294
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-methylbutanamide
CID 132962669
N-[2-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]-3,4-dichlorobenzamide
CID 86987400
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
(2R)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
CID 95141316
N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4629599
ethyl N-(5-butyl-1,3,4-thiadiazol-2-yl)carbamate
CID 121088928
N-(5-pentyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 2197904
2-amino-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylpentanamide;hydrochloride
CID 119678026
N-(5-butyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
CID 19181493

Frequently Asked Questions

What is the IUPAC name of 1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxy-4-methylpentyl)urea?
The IUPAC name of 1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxy-4-methylpentyl)urea (CID 111473245) is 1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxy-4-methylpentyl)urea.
What is the SMILES notation for 1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxy-4-methylpentyl)urea?
The canonical SMILES for 1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxy-4-methylpentyl)urea is CCCCc1nnc(NC(=O)NCCC(O)C(C)C)s1.
What is the InChIKey of 1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxy-4-methylpentyl)urea?
The InChIKey is FXEDKZBSJPQVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-4-5-6-11-16-17-13(20-11)15-12(19)14-8-7-10(18)9(2)3/h9-10,18H,4-8H2,1-3H3,(H2,14,15,17,19).
What are the key properties of 1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxy-4-methylpentyl)urea?
1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxy-4-methylpentyl)urea has a molecular weight of 300.43 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxy-4-methylpentyl)urea is sourced from PubChem (CID 111473245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).