methyl N,N'-bis[(E)-3,3-dimethylbutan-2-ylideneamino]carbamimidothioate

C14H28N4S — CID 18528910

IUPACmethyl N,N'-bis[(E)-3,3-dimethylbutan-2-ylideneamino]carbamimidothioate
SMILESCS/C(=N/N=C(\C)C(C)(C)C)N/N=C(\C)C(C)(C)C
InChIInChI=1S/C14H28N4S/c1-10(13(3,4)5)15-17-12(19-9)18-16-11(2)14(6,7)8/h1-9H3,(H,17,18)/b15-10+,16-11+
InChIKeyGZWLUCBFZNJQLQ-RWPWKDLBSA-N
MW284.47 g/mol
LogP4.14
Rot. Bonds2

About methyl N,N'-bis[(E)-3,3-dimethylbutan-2-ylideneamino]carbamimidothioate

methyl N,N'-bis[(E)-3,3-dimethylbutan-2-ylideneamino]carbamimidothioate (PubChem CID 18528910) has the molecular formula C14H28N4S and a molecular weight of 284.47 g/mol. Its IUPAC name is methyl N,N'-bis[(E)-3,3-dimethylbutan-2-ylideneamino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N,N'-bis[(E)-3,3-dimethylbutan-2-ylideneamino]carbamimidothioate
PubChem CID18528910
Molecular FormulaC14H28N4S
Molecular Weight284.47 g/mol
Exact Mass284.20
IUPAC Namemethyl N,N'-bis[(E)-3,3-dimethylbutan-2-ylideneamino]carbamimidothioate
SMILESCS/C(=N/N=C(\C)C(C)(C)C)N/N=C(\C)C(C)(C)C
InChIInChI=1S/C14H28N4S/c1-10(13(3,4)5)15-17-12(19-9)18-16-11(2)14(6,7)8/h1-9H3,(H,17,18)/b15-10+,16-11+
InChIKeyGZWLUCBFZNJQLQ-RWPWKDLBSA-N
XLogP4.14
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 54.14
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N,N'-bis[(E)-3,3-dimethylbutan-2-ylideneamino]carbamimidothioate?
The IUPAC name of methyl N,N'-bis[(E)-3,3-dimethylbutan-2-ylideneamino]carbamimidothioate (CID 18528910) is methyl N,N'-bis[(E)-3,3-dimethylbutan-2-ylideneamino]carbamimidothioate.
What is the SMILES notation for methyl N,N'-bis[(E)-3,3-dimethylbutan-2-ylideneamino]carbamimidothioate?
The canonical SMILES for methyl N,N'-bis[(E)-3,3-dimethylbutan-2-ylideneamino]carbamimidothioate is CS/C(=N/N=C(\C)C(C)(C)C)N/N=C(\C)C(C)(C)C.
What is the InChIKey of methyl N,N'-bis[(E)-3,3-dimethylbutan-2-ylideneamino]carbamimidothioate?
The InChIKey is GZWLUCBFZNJQLQ-RWPWKDLBSA-N. The full InChI is InChI=1S/C14H28N4S/c1-10(13(3,4)5)15-17-12(19-9)18-16-11(2)14(6,7)8/h1-9H3,(H,17,18)/b15-10+,16-11+.
What are the key properties of methyl N,N'-bis[(E)-3,3-dimethylbutan-2-ylideneamino]carbamimidothioate?
methyl N,N'-bis[(E)-3,3-dimethylbutan-2-ylideneamino]carbamimidothioate has a molecular weight of 284.47 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N'-bis[(E)-3,3-dimethylbutan-2-ylideneamino]carbamimidothioate is sourced from PubChem (CID 18528910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).