(1-benzyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate

C11H14N8S — CID 83083228

IUPAC(1-benzyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1nnnn1Cc1ccccc1
InChIInChI=1S/C11H14N8S/c12-10(13)15-11(14)20-7-9-16-17-18-19(9)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H5,12,13,14,15)
InChIKeyJCVAOAKPTZLHIX-UHFFFAOYSA-N
MW290.36 g/mol
LogP0.16
Rot. Bonds4

About (1-benzyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate

(1-benzyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083228) has the molecular formula C11H14N8S and a molecular weight of 290.36 g/mol. Its IUPAC name is (1-benzyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(1-benzyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83083228
Molecular FormulaC11H14N8S
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC Name(1-benzyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1nnnn1Cc1ccccc1
InChIInChI=1S/C11H14N8S/c12-10(13)15-11(14)20-7-9-16-17-18-19(9)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H5,12,13,14,15)
InChIKeyJCVAOAKPTZLHIX-UHFFFAOYSA-N
XLogP0.16
TPSA131.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (1-benzyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (1-benzyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate (CID 83083228) is (1-benzyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (1-benzyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (1-benzyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCc1nnnn1Cc1ccccc1.
What is the InChIKey of (1-benzyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is JCVAOAKPTZLHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N8S/c12-10(13)15-11(14)20-7-9-16-17-18-19(9)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H5,12,13,14,15).
What are the key properties of (1-benzyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate?
(1-benzyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 290.36 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).