benzyl N-(diaminomethylidene)carbamimidothioate

C9H12N4S — CID 11995525

IUPACbenzyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1ccccc1
InChIInChI=1S/C9H12N4S/c10-8(11)13-9(12)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,10,11,12,13)
InChIKeyAGFAHUNVBVPOFM-UHFFFAOYSA-N
MW208.29 g/mol
LogP1.13
Rot. Bonds2

About benzyl N-(diaminomethylidene)carbamimidothioate

benzyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 11995525) has the molecular formula C9H12N4S and a molecular weight of 208.29 g/mol. Its IUPAC name is benzyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Namebenzyl N-(diaminomethylidene)carbamimidothioate
PubChem CID11995525
Molecular FormulaC9H12N4S
Molecular Weight208.29 g/mol
Exact Mass208.08
IUPAC Namebenzyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1ccccc1
InChIInChI=1S/C9H12N4S/c10-8(11)13-9(12)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,10,11,12,13)
InChIKeyAGFAHUNVBVPOFM-UHFFFAOYSA-N
XLogP1.13
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 51.13
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 benzyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of benzyl N-(diaminomethylidene)carbamimidothioate (CID 11995525) is benzyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for benzyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for benzyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCc1ccccc1.
What is the InChIKey of benzyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is AGFAHUNVBVPOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S/c10-8(11)13-9(12)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,10,11,12,13).
What are the key properties of benzyl N-(diaminomethylidene)carbamimidothioate?
benzyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 208.29 g/mol, XLogP of 1.13, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 11995525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).