3-methylbutan-2-yl N-acetyl-N'-(oxan-4-ylmethyl)carbamimidothioate

C14H26N2O2S — CID 71171918

IUPAC3-methylbutan-2-yl N-acetyl-N'-(oxan-4-ylmethyl)carbamimidothioate
SMILESCC(=O)N/C(=N/CC1CCOCC1)SC(C)C(C)C
InChIInChI=1S/C14H26N2O2S/c1-10(2)11(3)19-14(16-12(4)17)15-9-13-5-7-18-8-6-13/h10-11,13H,5-9H2,1-4H3,(H,15,16,17)
InChIKeyGHWCFGVCOQEIFY-UHFFFAOYSA-N
MW286.44 g/mol
LogP2.68
Rot. Bonds4

About 3-methylbutan-2-yl N-acetyl-N'-(oxan-4-ylmethyl)carbamimidothioate

3-methylbutan-2-yl N-acetyl-N'-(oxan-4-ylmethyl)carbamimidothioate (PubChem CID 71171918) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 3-methylbutan-2-yl N-acetyl-N'-(oxan-4-ylmethyl)carbamimidothioate.

Molecular Properties

Compound Name3-methylbutan-2-yl N-acetyl-N'-(oxan-4-ylmethyl)carbamimidothioate
PubChem CID71171918
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC Name3-methylbutan-2-yl N-acetyl-N'-(oxan-4-ylmethyl)carbamimidothioate
SMILESCC(=O)N/C(=N/CC1CCOCC1)SC(C)C(C)C
InChIInChI=1S/C14H26N2O2S/c1-10(2)11(3)19-14(16-12(4)17)15-9-13-5-7-18-8-6-13/h10-11,13H,5-9H2,1-4H3,(H,15,16,17)
InChIKeyGHWCFGVCOQEIFY-UHFFFAOYSA-N
XLogP2.68
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-2-(oxan-4-ylmethylimino)-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135611109
(5R)-2-(oxan-4-ylmethylimino)-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135989117
(5S)-2-(oxan-4-ylmethylimino)-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135989850
2-(Oxan-4-ylmethylimino)-1,3-thiazolidin-4-one
CID 136018602
2-[2-(Oxan-4-yl)ethylimino]-1,3-thiazolidin-4-one
CID 141136196
5-methyl-N-(oxan-4-ylmethyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 65035325
N-(oxan-4-ylmethyl)-5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 106285282
5,5-dimethyl-N-(oxan-4-ylmethyl)-4,6-dihydro-1,3-thiazin-2-amine
CID 115361638
5-ethyl-N-(oxan-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 116241531
N-(oxan-4-ylmethyl)-5-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 116241532
N-(oxan-4-ylmethyl)-5-propyl-4,5-dihydro-1,3-thiazol-2-amine
CID 116267337
2-[Methyl(oxan-4-ylmethyl)amino]-1,3-thiazol-4-one
CID 130500921

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl N-acetyl-N'-(oxan-4-ylmethyl)carbamimidothioate?
The IUPAC name of 3-methylbutan-2-yl N-acetyl-N'-(oxan-4-ylmethyl)carbamimidothioate (CID 71171918) is 3-methylbutan-2-yl N-acetyl-N'-(oxan-4-ylmethyl)carbamimidothioate.
What is the SMILES notation for 3-methylbutan-2-yl N-acetyl-N'-(oxan-4-ylmethyl)carbamimidothioate?
The canonical SMILES for 3-methylbutan-2-yl N-acetyl-N'-(oxan-4-ylmethyl)carbamimidothioate is CC(=O)N/C(=N/CC1CCOCC1)SC(C)C(C)C.
What is the InChIKey of 3-methylbutan-2-yl N-acetyl-N'-(oxan-4-ylmethyl)carbamimidothioate?
The InChIKey is GHWCFGVCOQEIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2S/c1-10(2)11(3)19-14(16-12(4)17)15-9-13-5-7-18-8-6-13/h10-11,13H,5-9H2,1-4H3,(H,15,16,17).
What are the key properties of 3-methylbutan-2-yl N-acetyl-N'-(oxan-4-ylmethyl)carbamimidothioate?
3-methylbutan-2-yl N-acetyl-N'-(oxan-4-ylmethyl)carbamimidothioate has a molecular weight of 286.44 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl N-acetyl-N'-(oxan-4-ylmethyl)carbamimidothioate is sourced from PubChem (CID 71171918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).