[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl carbamimidothioate;dihydrochloride

C6H12Cl2N6S2 — CID 11289662

IUPAC[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl carbamimidothioate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)SCc1csc(N=C(N)N)n1
InChIInChI=1S/C6H10N6S2.2ClH/c7-4(8)12-6-11-3(2-14-6)1-13-5(9)10;;/h2H,1H2,(H3,9,10)(H4,7,8,11,12);2*1H
InChIKeyFTKAAVQOOXXUGW-UHFFFAOYSA-N
MW303.24 g/mol
LogP1.02
Rot. Bonds3

About [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl carbamimidothioate;dihydrochloride

[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl carbamimidothioate;dihydrochloride (PubChem CID 11289662) has the molecular formula C6H12Cl2N6S2 and a molecular weight of 303.24 g/mol. Its IUPAC name is [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl carbamimidothioate;dihydrochloride.

Molecular Properties

Compound Name[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl carbamimidothioate;dihydrochloride
PubChem CID11289662
Molecular FormulaC6H12Cl2N6S2
Molecular Weight303.24 g/mol
Exact Mass301.99
IUPAC Name[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl carbamimidothioate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)SCc1csc(N=C(N)N)n1
InChIInChI=1S/C6H10N6S2.2ClH/c7-4(8)12-6-11-3(2-14-6)1-13-5(9)10;;/h2H,1H2,(H3,9,10)(H4,7,8,11,12);2*1H
InChIKeyFTKAAVQOOXXUGW-UHFFFAOYSA-N
XLogP1.02
TPSA127.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl carbamimidothioate;dihydrochloride?
The IUPAC name of [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl carbamimidothioate;dihydrochloride (CID 11289662) is [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl carbamimidothioate;dihydrochloride.
What is the SMILES notation for [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl carbamimidothioate;dihydrochloride?
The canonical SMILES for [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl carbamimidothioate;dihydrochloride is Cl.Cl.[H]/N=C(\N)SCc1csc(N=C(N)N)n1.
What is the InChIKey of [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl carbamimidothioate;dihydrochloride?
The InChIKey is FTKAAVQOOXXUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N6S2.2ClH/c7-4(8)12-6-11-3(2-14-6)1-13-5(9)10;;/h2H,1H2,(H3,9,10)(H4,7,8,11,12);2*1H.
What are the key properties of [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl carbamimidothioate;dihydrochloride?
[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl carbamimidothioate;dihydrochloride has a molecular weight of 303.24 g/mol, XLogP of 1.02, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl carbamimidothioate;dihydrochloride is sourced from PubChem (CID 11289662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).