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

C12H20N6OS2 — CID 87539065

IUPAC2-(diaminomethylideneamino)-N-(1-methoxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide
SMILESCOCC(C)NC(=S)N1CCc2nc(N=C(N)N)sc2C1
InChIInChI=1S/C12H20N6OS2/c1-7(6-19-2)15-12(20)18-4-3-8-9(5-18)21-11(16-8)17-10(13)14/h7H,3-6H2,1-2H3,(H,15,20)(H4,13,14,16,17)
InChIKeyGOJROTMNJNWGMG-UHFFFAOYSA-N
MW328.47 g/mol
LogP0.32
Rot. Bonds4

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

2-(diaminomethylideneamino)-N-(1-methoxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide (PubChem CID 87539065) has the molecular formula C12H20N6OS2 and a molecular weight of 328.47 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-N-(1-methoxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-N-(1-methoxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide
PubChem CID87539065
Molecular FormulaC12H20N6OS2
Molecular Weight328.47 g/mol
Exact Mass328.11
IUPAC Name2-(diaminomethylideneamino)-N-(1-methoxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide
SMILESCOCC(C)NC(=S)N1CCc2nc(N=C(N)N)sc2C1
InChIInChI=1S/C12H20N6OS2/c1-7(6-19-2)15-12(20)18-4-3-8-9(5-18)21-11(16-8)17-10(13)14/h7H,3-6H2,1-2H3,(H,15,20)(H4,13,14,16,17)
InChIKeyGOJROTMNJNWGMG-UHFFFAOYSA-N
XLogP0.32
TPSA101.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.47
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1-methoxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide?
The IUPAC name of 2-(diaminomethylideneamino)-N-(1-methoxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide (CID 87539065) is 2-(diaminomethylideneamino)-N-(1-methoxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide.
What is the SMILES notation for 2-(diaminomethylideneamino)-N-(1-methoxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide?
The canonical SMILES for 2-(diaminomethylideneamino)-N-(1-methoxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide is COCC(C)NC(=S)N1CCc2nc(N=C(N)N)sc2C1.
What is the InChIKey of 2-(diaminomethylideneamino)-N-(1-methoxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide?
The InChIKey is GOJROTMNJNWGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6OS2/c1-7(6-19-2)15-12(20)18-4-3-8-9(5-18)21-11(16-8)17-10(13)14/h7H,3-6H2,1-2H3,(H,15,20)(H4,13,14,16,17).
What are the key properties of 2-(diaminomethylideneamino)-N-(1-methoxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide?
2-(diaminomethylideneamino)-N-(1-methoxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide has a molecular weight of 328.47 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-N-(1-methoxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbothioamide is sourced from PubChem (CID 87539065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).