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

C12H22N4O2S — CID 111453168

IUPAC1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxypentan-3-yl)urea
SMILESCCC(CCO)NC(=O)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C12H22N4O2S/c1-5-8(6-7-17)13-10(18)14-11-16-15-9(19-11)12(2,3)4/h8,17H,5-7H2,1-4H3,(H2,13,14,16,18)
InChIKeyFEILLGJGORQAEV-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.12
Rot. Bonds5

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

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxypentan-3-yl)urea (PubChem CID 111453168) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxypentan-3-yl)urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxypentan-3-yl)urea
PubChem CID111453168
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxypentan-3-yl)urea
SMILESCCC(CCO)NC(=O)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C12H22N4O2S/c1-5-8(6-7-17)13-10(18)14-11-16-15-9(19-11)12(2,3)4/h8,17H,5-7H2,1-4H3,(H2,13,14,16,18)
InChIKeyFEILLGJGORQAEV-UHFFFAOYSA-N
XLogP2.12
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-hydroxypentan-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 111452884
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-ethylbutanamide
CID 1080641
1-(1-hydroxybutan-2-yl)-3-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]urea
CID 111107537
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-ethylhexanamide
CID 2914170
(2S)-2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]butan-1-ol
CID 133434609
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120613
(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-hydroxy-2-methylpentan-2-yl)urea
CID 111926072
(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
3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid
CID 106262242
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-ethyl-5-oxopyrrolidin-3-yl)urea
CID 46996241

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxypentan-3-yl)urea?
The IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxypentan-3-yl)urea (CID 111453168) is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxypentan-3-yl)urea.
What is the SMILES notation for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxypentan-3-yl)urea?
The canonical SMILES for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxypentan-3-yl)urea is CCC(CCO)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-hydroxypentan-3-yl)urea?
The InChIKey is FEILLGJGORQAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-5-8(6-7-17)13-10(18)14-11-16-15-9(19-11)12(2,3)4/h8,17H,5-7H2,1-4H3,(H2,13,14,16,18).
What are the key properties of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxypentan-3-yl)urea?
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxypentan-3-yl)urea has a molecular weight of 286.40 g/mol, XLogP of 2.12, 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-hydroxypentan-3-yl)urea is sourced from PubChem (CID 111453168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).