methyl N'-tert-butyl-N-(propan-2-ylideneamino)carbamimidothioate

C9H19N3S — CID 11138139

IUPACmethyl N'-tert-butyl-N-(propan-2-ylideneamino)carbamimidothioate
SMILESCS/C(=N\C(C)(C)C)NN=C(C)C
InChIInChI=1S/C9H19N3S/c1-7(2)11-12-8(13-6)10-9(3,4)5/h1-6H3,(H,10,12)
InChIKeyJOUYWIQUWIYNFZ-UHFFFAOYSA-N
MW201.34 g/mol
LogP2.49
Rot. Bonds1

About methyl N'-tert-butyl-N-(propan-2-ylideneamino)carbamimidothioate

methyl N'-tert-butyl-N-(propan-2-ylideneamino)carbamimidothioate (PubChem CID 11138139) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is methyl N'-tert-butyl-N-(propan-2-ylideneamino)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-tert-butyl-N-(propan-2-ylideneamino)carbamimidothioate
PubChem CID11138139
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Namemethyl N'-tert-butyl-N-(propan-2-ylideneamino)carbamimidothioate
SMILESCS/C(=N\C(C)(C)C)NN=C(C)C
InChIInChI=1S/C9H19N3S/c1-7(2)11-12-8(13-6)10-9(3,4)5/h1-6H3,(H,10,12)
InChIKeyJOUYWIQUWIYNFZ-UHFFFAOYSA-N
XLogP2.49
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N'-phenyl-N-(propan-2-ylideneamino)carbamimidothioate
CID 4564730
methyl N,N'-bis[(E)-3,3-dimethylbutan-2-ylideneamino]carbamimidothioate
CID 18528910
N',2,2-trimethyl-N-(propan-2-ylideneamino)propanimidamide
CID 91278102
methane;1-(propan-2-ylideneamino)guanidine
CID 176546052
methyl N'-tert-butyl-N-(diaminomethylidene)carbamimidothioate
CID 123228485
bis(N,N'-ditert-butylethanimidamide);nickel(2+)
CID 159968934
methyl N-[(E)-butan-2-ylideneamino]carbamimidothioate
CID 176532183
4-methylsulfanyl-N-(propan-2-ylideneamino)butanamide
CID 123474308
2-tert-butyl-1-methyl-1-(2-methylsulfanylethyl)guanidine
CID 112660655
2-(ethyldisulfanyl)-2-methylbutane;methane;N-(propan-2-ylideneamino)acetamide
CID 159101823
(propan-2-ylideneamino)urea;sulfane;urea
CID 174867107
methyl N-(butan-2-ylideneamino)carbamodithioate
CID 3501146

Frequently Asked Questions

What is the IUPAC name of methyl N'-tert-butyl-N-(propan-2-ylideneamino)carbamimidothioate?
The IUPAC name of methyl N'-tert-butyl-N-(propan-2-ylideneamino)carbamimidothioate (CID 11138139) is methyl N'-tert-butyl-N-(propan-2-ylideneamino)carbamimidothioate.
What is the SMILES notation for methyl N'-tert-butyl-N-(propan-2-ylideneamino)carbamimidothioate?
The canonical SMILES for methyl N'-tert-butyl-N-(propan-2-ylideneamino)carbamimidothioate is CS/C(=N\C(C)(C)C)NN=C(C)C.
What is the InChIKey of methyl N'-tert-butyl-N-(propan-2-ylideneamino)carbamimidothioate?
The InChIKey is JOUYWIQUWIYNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-7(2)11-12-8(13-6)10-9(3,4)5/h1-6H3,(H,10,12).
What are the key properties of methyl N'-tert-butyl-N-(propan-2-ylideneamino)carbamimidothioate?
methyl N'-tert-butyl-N-(propan-2-ylideneamino)carbamimidothioate has a molecular weight of 201.34 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-tert-butyl-N-(propan-2-ylideneamino)carbamimidothioate is sourced from PubChem (CID 11138139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).