1-(2,2-dimethylpropyl)-3-[5-methyl-3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea

C16H27N3O2S — CID 68621603

IUPAC1-(2,2-dimethylpropyl)-3-[5-methyl-3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea
SMILESCc1cn(CC2CCCCO2)c(=NC(=O)NCC(C)(C)C)s1
InChIInChI=1S/C16H27N3O2S/c1-12-9-19(10-13-7-5-6-8-21-13)15(22-12)18-14(20)17-11-16(2,3)4/h9,13H,5-8,10-11H2,1-4H3,(H,17,20)
InChIKeyNXFZVZVOYCEFOF-UHFFFAOYSA-N
MW325.48 g/mol
LogP3.08
Rot. Bonds3

About 1-(2,2-dimethylpropyl)-3-[5-methyl-3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea

1-(2,2-dimethylpropyl)-3-[5-methyl-3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea (PubChem CID 68621603) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-[5-methyl-3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-[5-methyl-3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea
PubChem CID68621603
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name1-(2,2-dimethylpropyl)-3-[5-methyl-3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea
SMILESCc1cn(CC2CCCCO2)c(=NC(=O)NCC(C)(C)C)s1
InChIInChI=1S/C16H27N3O2S/c1-12-9-19(10-13-7-5-6-8-21-13)15(22-12)18-14(20)17-11-16(2,3)4/h9,13H,5-8,10-11H2,1-4H3,(H,17,20)
InChIKeyNXFZVZVOYCEFOF-UHFFFAOYSA-N
XLogP3.08
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3Z)-1-(2-methylbutan-2-yl)-3-[3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea
CID 24898277
2-methoxy-N-[5-methyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]benzamide
CID 24898272
1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea
CID 68621859
(3Z)-1-[(2R)-3,3-dimethylbutan-2-yl]-3-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea
CID 24898717
N-ethyl-4-methyl-1-(oxan-2-ylmethyl)imidazol-2-amine
CID 106563883
3-methyl-N-[5-methyl-3-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
CID 51067316
1-(azetidin-3-ylmethyl)-3-tert-butyl-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]pyrazole-5-carboxamide
CID 68620674
5-bromo-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 24899436
2,4-dichloro-N-[5-methyl-3-[[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
CID 93305882
1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-3-cyano-2-[(2S)-3-methylbutan-2-yl]guanidine
CID 91555147
1-(oxan-2-ylmethyl)indole-5-carboxylic acid
CID 63935795
4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid
CID 114604636

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-[5-methyl-3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-[5-methyl-3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea (CID 68621603) is 1-(2,2-dimethylpropyl)-3-[5-methyl-3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-[5-methyl-3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-[5-methyl-3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea is Cc1cn(CC2CCCCO2)c(=NC(=O)NCC(C)(C)C)s1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-[5-methyl-3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea?
The InChIKey is NXFZVZVOYCEFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-12-9-19(10-13-7-5-6-8-21-13)15(22-12)18-14(20)17-11-16(2,3)4/h9,13H,5-8,10-11H2,1-4H3,(H,17,20).
What are the key properties of 1-(2,2-dimethylpropyl)-3-[5-methyl-3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea?
1-(2,2-dimethylpropyl)-3-[5-methyl-3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea has a molecular weight of 325.48 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-[5-methyl-3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea is sourced from PubChem (CID 68621603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).