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

C14H26N4O2S — CID 111120613

IUPAC1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylpentyl)urea
SMILESCCC(C)C(C)(O)CNC(=O)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C14H26N4O2S/c1-7-9(2)14(6,20)8-15-11(19)16-12-18-17-10(21-12)13(3,4)5/h9,20H,7-8H2,1-6H3,(H2,15,16,18,19)
InChIKeyHSKIMLXJMYXVMF-UHFFFAOYSA-N
MW314.46 g/mol
LogP2.75
Rot. Bonds5

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

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylpentyl)urea (PubChem CID 111120613) has the molecular formula C14H26N4O2S and a molecular weight of 314.46 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylpentyl)urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylpentyl)urea
PubChem CID111120613
Molecular FormulaC14H26N4O2S
Molecular Weight314.46 g/mol
Exact Mass314.18
IUPAC Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylpentyl)urea
SMILESCCC(C)C(C)(O)CNC(=O)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C14H26N4O2S/c1-7-9(2)14(6,20)8-15-11(19)16-12-18-17-10(21-12)13(3,4)5/h9,20H,7-8H2,1-6H3,(H2,15,16,18,19)
InChIKeyHSKIMLXJMYXVMF-UHFFFAOYSA-N
XLogP2.75
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120456
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-ethylbutanamide
CID 1080641
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120642
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxypentan-3-yl)urea
CID 111453168
(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-propan-2-ylpyrazol-4-yl)methyl]urea
CID 46992349
1-(2-ethylphenyl)-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120487
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-ethylhexanamide
CID 2914170
1-(2-hydroxy-2,3-dimethylpentyl)-3-pentan-3-ylurea
CID 111120801
(2S)-2-amino-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)propanamide;hydrochloride
CID 119279881
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119705899
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
CID 111926072

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylpentyl)urea?
The IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylpentyl)urea (CID 111120613) is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylpentyl)urea.
What is the SMILES notation for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylpentyl)urea?
The canonical SMILES for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylpentyl)urea is CCC(C)C(C)(O)CNC(=O)Nc1nnc(C(C)(C)C)s1.
What is the InChIKey of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylpentyl)urea?
The InChIKey is HSKIMLXJMYXVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2S/c1-7-9(2)14(6,20)8-15-11(19)16-12-18-17-10(21-12)13(3,4)5/h9,20H,7-8H2,1-6H3,(H2,15,16,18,19).
What are the key properties of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylpentyl)urea?
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylpentyl)urea has a molecular weight of 314.46 g/mol, XLogP of 2.75, 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-(2-hydroxy-2,3-dimethylpentyl)urea is sourced from PubChem (CID 111120613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).