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

C13H24N4O2S — CID 111926072

IUPAC1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
SMILESCCCC(C)(CO)NC(=O)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C13H24N4O2S/c1-6-7-13(5,8-18)15-10(19)14-11-17-16-9(20-11)12(2,3)4/h18H,6-8H2,1-5H3,(H2,14,15,17,19)
InChIKeySAMAWVAPNJCLMT-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.51
Rot. Bonds5

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

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxy-2-methylpentan-2-yl)urea (PubChem CID 111926072) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxy-2-methylpentan-2-yl)urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
PubChem CID111926072
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
SMILESCCCC(C)(CO)NC(=O)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C13H24N4O2S/c1-6-7-13(5,8-18)15-10(19)14-11-17-16-9(20-11)12(2,3)4/h18H,6-8H2,1-5H3,(H2,14,15,17,19)
InChIKeySAMAWVAPNJCLMT-UHFFFAOYSA-N
XLogP2.51
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-hydroxy-2-methylpentan-2-yl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea
CID 111925915
(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamic acid
CID 68796251
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxypentan-3-yl)urea
CID 111453168
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 111519633
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-ethylbutanamide
CID 1080641
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120613
1-(2-tert-butylphenyl)-3-[(2R)-1-hydroxy-2-methylpentan-2-yl]urea
CID 95972895
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-ethylhexanamide
CID 2914170
1-(4-bromophenyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
CID 111754119
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 166405074
1-(1-hydroxy-2-methylpentan-2-yl)-3-(2-methylphenyl)urea
CID 111754129
(2S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-propylpyrrolidine-2-carboxamide
CID 67953357

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxy-2-methylpentan-2-yl)urea?
The IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxy-2-methylpentan-2-yl)urea (CID 111926072) is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxy-2-methylpentan-2-yl)urea.
What is the SMILES notation for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxy-2-methylpentan-2-yl)urea?
The canonical SMILES for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxy-2-methylpentan-2-yl)urea is CCCC(C)(CO)NC(=O)Nc1nnc(C(C)(C)C)s1.
What is the InChIKey of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxy-2-methylpentan-2-yl)urea?
The InChIKey is SAMAWVAPNJCLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-6-7-13(5,8-18)15-10(19)14-11-17-16-9(20-11)12(2,3)4/h18H,6-8H2,1-5H3,(H2,14,15,17,19).
What are the key properties of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxy-2-methylpentan-2-yl)urea?
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxy-2-methylpentan-2-yl)urea has a molecular weight of 300.43 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxy-2-methylpentan-2-yl)urea is sourced from PubChem (CID 111926072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).