3,3-dimethylbutyl N-(diaminomethylidene)carbamimidothioate

C8H18N4S — CID 83083199

IUPAC3,3-dimethylbutyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCCC(C)(C)C
InChIInChI=1S/C8H18N4S/c1-8(2,3)4-5-13-7(11)12-6(9)10/h4-5H2,1-3H3,(H5,9,10,11,12)
InChIKeyYPMCWKIXQZHJOR-UHFFFAOYSA-N
MW202.33 g/mol
LogP1.36
Rot. Bonds2

About 3,3-dimethylbutyl N-(diaminomethylidene)carbamimidothioate

3,3-dimethylbutyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083199) has the molecular formula C8H18N4S and a molecular weight of 202.33 g/mol. Its IUPAC name is 3,3-dimethylbutyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name3,3-dimethylbutyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83083199
Molecular FormulaC8H18N4S
Molecular Weight202.33 g/mol
Exact Mass202.13
IUPAC Name3,3-dimethylbutyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCCC(C)(C)C
InChIInChI=1S/C8H18N4S/c1-8(2,3)4-5-13-7(11)12-6(9)10/h4-5H2,1-3H3,(H5,9,10,11,12)
InChIKeyYPMCWKIXQZHJOR-UHFFFAOYSA-N
XLogP1.36
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.33
LogP ≤ 51.36
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of 3,3-dimethylbutyl N-(diaminomethylidene)carbamimidothioate (CID 83083199) is 3,3-dimethylbutyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for 3,3-dimethylbutyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for 3,3-dimethylbutyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCCC(C)(C)C.
What is the InChIKey of 3,3-dimethylbutyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is YPMCWKIXQZHJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4S/c1-8(2,3)4-5-13-7(11)12-6(9)10/h4-5H2,1-3H3,(H5,9,10,11,12).
What are the key properties of 3,3-dimethylbutyl N-(diaminomethylidene)carbamimidothioate?
3,3-dimethylbutyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 202.33 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).