1-(4-hydroxy-2-methylbutyl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea

C13H24N4O2S — CID 111473294

IUPAC1-(4-hydroxy-2-methylbutyl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCCCc1nnc(NC(=O)NCC(C)CCO)s1
InChIInChI=1S/C13H24N4O2S/c1-3-4-5-6-11-16-17-13(20-11)15-12(19)14-9-10(2)7-8-18/h10,18H,3-9H2,1-2H3,(H2,14,15,17,19)
InChIKeyQZDIQYGOKYDCAO-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.41
Rot. Bonds9

About 1-(4-hydroxy-2-methylbutyl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea

1-(4-hydroxy-2-methylbutyl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 111473294) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylbutyl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylbutyl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID111473294
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name1-(4-hydroxy-2-methylbutyl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCCCc1nnc(NC(=O)NCC(C)CCO)s1
InChIInChI=1S/C13H24N4O2S/c1-3-4-5-6-11-16-17-13(20-11)15-12(19)14-9-10(2)7-8-18/h10,18H,3-9H2,1-2H3,(H2,14,15,17,19)
InChIKeyQZDIQYGOKYDCAO-UHFFFAOYSA-N
XLogP2.41
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
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

Computed Properties (RDKit)

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

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Related Compounds

1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473151
1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111473245
1-butyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 47199526
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
CID 122074087
N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4629599
N-(5-pentyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 2197904
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-methylbutanamide
CID 132962669
1-[(6-methyl-2-pyridinyl)methyl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea
CID 87009129
pentyl N-(5-pentyl-1,3,4-thiadiazol-2-yl)carbamate
CID 2207802
1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea
CID 55695584
3-(5-butyl-1,3,4-thiadiazol-2-yl)-1-ethyl-1-(2-hydroxyethyl)urea
CID 110890745

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylbutyl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(4-hydroxy-2-methylbutyl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea (CID 111473294) is 1-(4-hydroxy-2-methylbutyl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(4-hydroxy-2-methylbutyl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(4-hydroxy-2-methylbutyl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea is CCCCCc1nnc(NC(=O)NCC(C)CCO)s1.
What is the InChIKey of 1-(4-hydroxy-2-methylbutyl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is QZDIQYGOKYDCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-3-4-5-6-11-16-17-13(20-11)15-12(19)14-9-10(2)7-8-18/h10,18H,3-9H2,1-2H3,(H2,14,15,17,19).
What are the key properties of 1-(4-hydroxy-2-methylbutyl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea?
1-(4-hydroxy-2-methylbutyl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 300.43 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-methylbutyl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 111473294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).