2-methylbutyl N-(diaminomethylidene)carbamimidothioate

C7H16N4S — CID 83083538

IUPAC2-methylbutyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCC(C)CC
InChIInChI=1S/C7H16N4S/c1-3-5(2)4-12-7(10)11-6(8)9/h5H,3-4H2,1-2H3,(H5,8,9,10,11)
InChIKeyVWKJBSJBRICOFZ-UHFFFAOYSA-N
MW188.30 g/mol
LogP0.97
Rot. Bonds3

About 2-methylbutyl N-(diaminomethylidene)carbamimidothioate

2-methylbutyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083538) has the molecular formula C7H16N4S and a molecular weight of 188.30 g/mol. Its IUPAC name is 2-methylbutyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name2-methylbutyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83083538
Molecular FormulaC7H16N4S
Molecular Weight188.30 g/mol
Exact Mass188.11
IUPAC Name2-methylbutyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCC(C)CC
InChIInChI=1S/C7H16N4S/c1-3-5(2)4-12-7(10)11-6(8)9/h5H,3-4H2,1-2H3,(H5,8,9,10,11)
InChIKeyVWKJBSJBRICOFZ-UHFFFAOYSA-N
XLogP0.97
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 50.97
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 2-methylbutyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of 2-methylbutyl N-(diaminomethylidene)carbamimidothioate (CID 83083538) is 2-methylbutyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for 2-methylbutyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for 2-methylbutyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCC(C)CC.
What is the InChIKey of 2-methylbutyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is VWKJBSJBRICOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4S/c1-3-5(2)4-12-7(10)11-6(8)9/h5H,3-4H2,1-2H3,(H5,8,9,10,11).
What are the key properties of 2-methylbutyl N-(diaminomethylidene)carbamimidothioate?
2-methylbutyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 188.30 g/mol, XLogP of 0.97, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).