(4,6-dichloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate

C8H9Cl2N5S — CID 104889132

IUPAC(4,6-dichloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1cnc(Cl)cc1Cl
InChIInChI=1S/C8H9Cl2N5S/c9-5-1-6(10)14-2-4(5)3-16-8(13)15-7(11)12/h1-2H,3H2,(H5,11,12,13,15)
InChIKeyDJFXFBDIGYAZET-UHFFFAOYSA-N
MW278.17 g/mol
LogP1.83
Rot. Bonds2

About (4,6-dichloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate

(4,6-dichloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 104889132) has the molecular formula C8H9Cl2N5S and a molecular weight of 278.17 g/mol. Its IUPAC name is (4,6-dichloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(4,6-dichloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID104889132
Molecular FormulaC8H9Cl2N5S
Molecular Weight278.17 g/mol
Exact Mass277.00
IUPAC Name(4,6-dichloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1cnc(Cl)cc1Cl
InChIInChI=1S/C8H9Cl2N5S/c9-5-1-6(10)14-2-4(5)3-16-8(13)15-7(11)12/h1-2H,3H2,(H5,11,12,13,15)
InChIKeyDJFXFBDIGYAZET-UHFFFAOYSA-N
XLogP1.83
TPSA101.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 (4,6-dichloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (4,6-dichloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate (CID 104889132) is (4,6-dichloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (4,6-dichloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (4,6-dichloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCc1cnc(Cl)cc1Cl.
What is the InChIKey of (4,6-dichloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is DJFXFBDIGYAZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N5S/c9-5-1-6(10)14-2-4(5)3-16-8(13)15-7(11)12/h1-2H,3H2,(H5,11,12,13,15).
What are the key properties of (4,6-dichloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate?
(4,6-dichloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 278.17 g/mol, XLogP of 1.83, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dichloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 104889132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).