1-(4-hydroxy-2,2-dimethylbutyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea

C14H26N4O2S — CID 111473444

IUPAC1-(4-hydroxy-2,2-dimethylbutyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCCC(CC)c1nnc(NC(=O)NCC(C)(C)CCO)s1
InChIInChI=1S/C14H26N4O2S/c1-5-10(6-2)11-17-18-13(21-11)16-12(20)15-9-14(3,4)7-8-19/h10,19H,5-9H2,1-4H3,(H2,15,16,18,20)
InChIKeySSQLXIFIKKFIOC-UHFFFAOYSA-N
MW314.46 g/mol
LogP2.97
Rot. Bonds8

About 1-(4-hydroxy-2,2-dimethylbutyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea

1-(4-hydroxy-2,2-dimethylbutyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 111473444) has the molecular formula C14H26N4O2S and a molecular weight of 314.46 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylbutyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylbutyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID111473444
Molecular FormulaC14H26N4O2S
Molecular Weight314.46 g/mol
Exact Mass314.18
IUPAC Name1-(4-hydroxy-2,2-dimethylbutyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCCC(CC)c1nnc(NC(=O)NCC(C)(C)CCO)s1
InChIInChI=1S/C14H26N4O2S/c1-5-10(6-2)11-17-18-13(21-11)16-12(20)15-9-14(3,4)7-8-19/h10,19H,5-9H2,1-4H3,(H2,15,16,18,20)
InChIKeySSQLXIFIKKFIOC-UHFFFAOYSA-N
XLogP2.97
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(4-hydroxy-2,2-dimethylbutyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-hydroxyethyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea
CID 110908064
1-(1-hydroxy-2-methylpentan-2-yl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea
CID 111925915
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 1086879
2,2,2-trifluoro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 19194854
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-N'-propan-2-yloxamide
CID 47332757
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120642
1-(2,2-diethyl-4-hydroxybutyl)-3-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]urea
CID 111521045
(2S)-2-amino-3-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 119266054
2-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pentanamide
CID 4161855
1-(2-hydroxycyclohexyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea
CID 110932992
2-amino-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenylpropanamide;hydrochloride
CID 120586738
1-(2,2-dimethylpropanoyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 17224450

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea (CID 111473444) is 1-(4-hydroxy-2,2-dimethylbutyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylbutyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylbutyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea is CCC(CC)c1nnc(NC(=O)NCC(C)(C)CCO)s1.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylbutyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is SSQLXIFIKKFIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2S/c1-5-10(6-2)11-17-18-13(21-11)16-12(20)15-9-14(3,4)7-8-19/h10,19H,5-9H2,1-4H3,(H2,15,16,18,20).
What are the key properties of 1-(4-hydroxy-2,2-dimethylbutyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea?
1-(4-hydroxy-2,2-dimethylbutyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 314.46 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylbutyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 111473444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).