2-(diaminomethylideneamino)-N-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide

C11H18N6S2 — CID 3062339

IUPAC2-(diaminomethylideneamino)-N-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide
SMILESCC(C)NC(=S)N1CCc2nc(N=C(N)N)sc2C1
InChIInChI=1S/C11H18N6S2/c1-6(2)14-11(18)17-4-3-7-8(5-17)19-10(15-7)16-9(12)13/h6H,3-5H2,1-2H3,(H,14,18)(H4,12,13,15,16)
InChIKeyZCBZWGQVGHFAOB-UHFFFAOYSA-N
MW298.44 g/mol
LogP0.69
Rot. Bonds2

About 2-(diaminomethylideneamino)-N-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide

2-(diaminomethylideneamino)-N-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide (PubChem CID 3062339) has the molecular formula C11H18N6S2 and a molecular weight of 298.44 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-N-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-N-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide
PubChem CID3062339
Molecular FormulaC11H18N6S2
Molecular Weight298.44 g/mol
Exact Mass298.10
IUPAC Name2-(diaminomethylideneamino)-N-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide
SMILESCC(C)NC(=S)N1CCc2nc(N=C(N)N)sc2C1
InChIInChI=1S/C11H18N6S2/c1-6(2)14-11(18)17-4-3-7-8(5-17)19-10(15-7)16-9(12)13/h6H,3-5H2,1-2H3,(H,14,18)(H4,12,13,15,16)
InChIKeyZCBZWGQVGHFAOB-UHFFFAOYSA-N
XLogP0.69
TPSA92.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-N-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide?
The IUPAC name of 2-(diaminomethylideneamino)-N-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide (CID 3062339) is 2-(diaminomethylideneamino)-N-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide.
What is the SMILES notation for 2-(diaminomethylideneamino)-N-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide?
The canonical SMILES for 2-(diaminomethylideneamino)-N-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide is CC(C)NC(=S)N1CCc2nc(N=C(N)N)sc2C1.
What is the InChIKey of 2-(diaminomethylideneamino)-N-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide?
The InChIKey is ZCBZWGQVGHFAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6S2/c1-6(2)14-11(18)17-4-3-7-8(5-17)19-10(15-7)16-9(12)13/h6H,3-5H2,1-2H3,(H,14,18)(H4,12,13,15,16).
What are the key properties of 2-(diaminomethylideneamino)-N-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide?
2-(diaminomethylideneamino)-N-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide has a molecular weight of 298.44 g/mol, XLogP of 0.69, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-N-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide is sourced from PubChem (CID 3062339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).