methyl N'-tert-butyl-N-(diaminomethylidene)carbamimidothioate

C7H16N4S — CID 123228485

IUPACmethyl N'-tert-butyl-N-(diaminomethylidene)carbamimidothioate
SMILESCS/C(N=C(N)N)=N\C(C)(C)C
InChIInChI=1S/C7H16N4S/c1-7(2,3)11-6(12-4)10-5(8)9/h1-4H3,(H4,8,9,10,11)
InChIKeyNKLKCZFHBXNLOZ-UHFFFAOYSA-N
MW188.30 g/mol
LogP0.78
Rot. Bonds

About methyl N'-tert-butyl-N-(diaminomethylidene)carbamimidothioate

methyl N'-tert-butyl-N-(diaminomethylidene)carbamimidothioate (PubChem CID 123228485) has the molecular formula C7H16N4S and a molecular weight of 188.30 g/mol. Its IUPAC name is methyl N'-tert-butyl-N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-tert-butyl-N-(diaminomethylidene)carbamimidothioate
PubChem CID123228485
Molecular FormulaC7H16N4S
Molecular Weight188.30 g/mol
Exact Mass188.11
IUPAC Namemethyl N'-tert-butyl-N-(diaminomethylidene)carbamimidothioate
SMILESCS/C(N=C(N)N)=N\C(C)(C)C
InChIInChI=1S/C7H16N4S/c1-7(2,3)11-6(12-4)10-5(8)9/h1-4H3,(H4,8,9,10,11)
InChIKeyNKLKCZFHBXNLOZ-UHFFFAOYSA-N
XLogP0.78
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

methyl N-(diaminomethylidene)-N'-phenylcarbamimidothioate;hydroiodide
CID 117067087
2-(N'-tert-butylcarbamimidoyl)-1,1-dimethylguanidine
CID 53307491
2-tert-butyl-1-methyl-1-(2-methylsulfanylethyl)guanidine
CID 112660655
1-amino-2-tert-butylguanidine
CID 13451339
methyl N'-tert-butylcarbamimidate
CID 13222079
2-amino-N'-tert-butylethanimidamide
CID 152854790
N'-tert-butyl-2-(tert-butylamino)ethanimidamide
CID 59404200
2-(2-methylbut-3-en-2-yl)guanidine
CID 87610570
methyl N'-tert-butyl-N-(propan-2-ylideneamino)carbamimidothioate
CID 11138139
1-tert-butyl-3-(diaminomethylidene)urea
CID 12622411
N'-tert-butyl-2-methylcyclopropane-1-carboximidamide
CID 65421542
N'-tert-butyl-3-sulfanylpropanimidamide
CID 146352417

Frequently Asked Questions

What is the IUPAC name of methyl N'-tert-butyl-N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of methyl N'-tert-butyl-N-(diaminomethylidene)carbamimidothioate (CID 123228485) is methyl N'-tert-butyl-N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for methyl N'-tert-butyl-N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for methyl N'-tert-butyl-N-(diaminomethylidene)carbamimidothioate is CS/C(N=C(N)N)=N\C(C)(C)C.
What is the InChIKey of methyl N'-tert-butyl-N-(diaminomethylidene)carbamimidothioate?
The InChIKey is NKLKCZFHBXNLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4S/c1-7(2,3)11-6(12-4)10-5(8)9/h1-4H3,(H4,8,9,10,11).
What are the key properties of methyl N'-tert-butyl-N-(diaminomethylidene)carbamimidothioate?
methyl N'-tert-butyl-N-(diaminomethylidene)carbamimidothioate has a molecular weight of 188.30 g/mol, XLogP of 0.78, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-tert-butyl-N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 123228485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).