[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]phenyl]methyl N-(diaminomethylidene)carbamimidothioate

C12H18N8S2 — CID 11995625

IUPAC[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]phenyl]methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1cccc(CS/C(N=C(N)N)=N\[H])c1
InChIInChI=1S/C12H18N8S2/c13-9(14)19-11(17)21-5-7-2-1-3-8(4-7)6-22-12(18)20-10(15)16/h1-4H,5-6H2,(H5,13,14,17,19)(H5,15,16,18,20)
InChIKeyIFJROGNWESAWKQ-UHFFFAOYSA-N
MW338.47 g/mol
LogP0.57
Rot. Bonds4

About [3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]phenyl]methyl N-(diaminomethylidene)carbamimidothioate

[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]phenyl]methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 11995625) has the molecular formula C12H18N8S2 and a molecular weight of 338.47 g/mol. Its IUPAC name is [3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]phenyl]methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]phenyl]methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID11995625
Molecular FormulaC12H18N8S2
Molecular Weight338.47 g/mol
Exact Mass338.11
IUPAC Name[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]phenyl]methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1cccc(CS/C(N=C(N)N)=N\[H])c1
InChIInChI=1S/C12H18N8S2/c13-9(14)19-11(17)21-5-7-2-1-3-8(4-7)6-22-12(18)20-10(15)16/h1-4H,5-6H2,(H5,13,14,17,19)(H5,15,16,18,20)
InChIKeyIFJROGNWESAWKQ-UHFFFAOYSA-N
XLogP0.57
TPSA176.50 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.47
LogP ≤ 50.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]phenyl]methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]phenyl]methyl N-(diaminomethylidene)carbamimidothioate (CID 11995625) is [3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]phenyl]methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]phenyl]methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]phenyl]methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCc1cccc(CS/C(N=C(N)N)=N\[H])c1.
What is the InChIKey of [3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]phenyl]methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is IFJROGNWESAWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N8S2/c13-9(14)19-11(17)21-5-7-2-1-3-8(4-7)6-22-12(18)20-10(15)16/h1-4H,5-6H2,(H5,13,14,17,19)(H5,15,16,18,20).
What are the key properties of [3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]phenyl]methyl N-(diaminomethylidene)carbamimidothioate?
[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]phenyl]methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 338.47 g/mol, XLogP of 0.57, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]phenyl]methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 11995625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).