(3-methyl-1-oxobutan-2-yl) N'-methyl-N-(oxolan-2-ylmethyl)carbamimidothioate

C12H22N2O2S — CID 143468651

IUPAC(3-methyl-1-oxobutan-2-yl) N'-methyl-N-(oxolan-2-ylmethyl)carbamimidothioate
SMILESC/N=C(\NCC1CCCO1)SC(C=O)C(C)C
InChIInChI=1S/C12H22N2O2S/c1-9(2)11(8-15)17-12(13-3)14-7-10-5-4-6-16-10/h8-11H,4-7H2,1-3H3,(H,13,14)
InChIKeySBHFBLBTJAFINQ-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.70
Rot. Bonds5

About (3-methyl-1-oxobutan-2-yl) N'-methyl-N-(oxolan-2-ylmethyl)carbamimidothioate

(3-methyl-1-oxobutan-2-yl) N'-methyl-N-(oxolan-2-ylmethyl)carbamimidothioate (PubChem CID 143468651) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is (3-methyl-1-oxobutan-2-yl) N'-methyl-N-(oxolan-2-ylmethyl)carbamimidothioate.

Molecular Properties

Compound Name(3-methyl-1-oxobutan-2-yl) N'-methyl-N-(oxolan-2-ylmethyl)carbamimidothioate
PubChem CID143468651
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name(3-methyl-1-oxobutan-2-yl) N'-methyl-N-(oxolan-2-ylmethyl)carbamimidothioate
SMILESC/N=C(\NCC1CCCO1)SC(C=O)C(C)C
InChIInChI=1S/C12H22N2O2S/c1-9(2)11(8-15)17-12(13-3)14-7-10-5-4-6-16-10/h8-11H,4-7H2,1-3H3,(H,13,14)
InChIKeySBHFBLBTJAFINQ-UHFFFAOYSA-N
XLogP1.70
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Oxolan-2-ylmethylimino)-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135989330
2-[[(2R)-oxolan-2-yl]methylimino]-5-propan-2-yl-1,3-thiazolidin-4-one
CID 136358333
5-cyclopropyl-N-(oxolan-2-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 63296651
5-methyl-N-(oxolan-2-ylmethyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 65035874
5-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107153898
N-(oxolan-2-ylmethyl)-5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 114168307
5,5-dimethyl-N-(oxolan-2-ylmethyl)-4,6-dihydro-1,3-thiazin-2-amine
CID 115361179
5-ethyl-N-(oxolan-2-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 116240999
N-(oxolan-2-ylmethyl)-5-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 116241000
N-(oxolan-2-ylmethyl)-5-propyl-4,5-dihydro-1,3-thiazol-2-amine
CID 116266831

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-oxobutan-2-yl) N'-methyl-N-(oxolan-2-ylmethyl)carbamimidothioate?
The IUPAC name of (3-methyl-1-oxobutan-2-yl) N'-methyl-N-(oxolan-2-ylmethyl)carbamimidothioate (CID 143468651) is (3-methyl-1-oxobutan-2-yl) N'-methyl-N-(oxolan-2-ylmethyl)carbamimidothioate.
What is the SMILES notation for (3-methyl-1-oxobutan-2-yl) N'-methyl-N-(oxolan-2-ylmethyl)carbamimidothioate?
The canonical SMILES for (3-methyl-1-oxobutan-2-yl) N'-methyl-N-(oxolan-2-ylmethyl)carbamimidothioate is C/N=C(\NCC1CCCO1)SC(C=O)C(C)C.
What is the InChIKey of (3-methyl-1-oxobutan-2-yl) N'-methyl-N-(oxolan-2-ylmethyl)carbamimidothioate?
The InChIKey is SBHFBLBTJAFINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-9(2)11(8-15)17-12(13-3)14-7-10-5-4-6-16-10/h8-11H,4-7H2,1-3H3,(H,13,14).
What are the key properties of (3-methyl-1-oxobutan-2-yl) N'-methyl-N-(oxolan-2-ylmethyl)carbamimidothioate?
(3-methyl-1-oxobutan-2-yl) N'-methyl-N-(oxolan-2-ylmethyl)carbamimidothioate has a molecular weight of 258.39 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-oxobutan-2-yl) N'-methyl-N-(oxolan-2-ylmethyl)carbamimidothioate is sourced from PubChem (CID 143468651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).