methyl 4-amino-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate

C8H13N3O2S — CID 116674032

IUPACmethyl 4-amino-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(C)C)nc1N
InChIInChI=1S/C8H13N3O2S/c1-4(2)10-8-11-6(9)5(14-8)7(12)13-3/h4H,9H2,1-3H3,(H,10,11)
InChIKeyBDJVPQGACDFXTR-UHFFFAOYSA-N
MW215.28 g/mol
LogP1.33
Rot. Bonds3

About methyl 4-amino-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate

methyl 4-amino-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate (PubChem CID 116674032) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is methyl 4-amino-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate
PubChem CID116674032
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Namemethyl 4-amino-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(C)C)nc1N
InChIInChI=1S/C8H13N3O2S/c1-4(2)10-8-11-6(9)5(14-8)7(12)13-3/h4H,9H2,1-3H3,(H,10,11)
InChIKeyBDJVPQGACDFXTR-UHFFFAOYSA-N
XLogP1.33
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 4-amino-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 116674047
methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 60844910
4-amino-N-methyl-2-(propan-2-ylamino)-1,3-thiazole-5-carboxamide
CID 116667734
4-amino-N-ethyl-N-(2-methoxyethyl)-2-(propan-2-ylamino)-1,3-thiazole-5-carboxamide
CID 116663472
[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone
CID 42647858
4-amino-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-2-(propan-2-ylamino)-1,3-thiazole-5-carboxamide
CID 116672819
4-amino-N-(3-methylpentan-2-yl)-2-(propan-2-ylamino)-1,3-thiazole-5-carboxamide
CID 116663625
[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(azepan-1-yl)methanone
CID 116667849
4-amino-N-(1-methylcyclopropyl)-2-(propan-2-ylamino)-1,3-thiazole-5-carboxamide
CID 116672710
4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-2-(propan-2-ylamino)-1,3-thiazole-5-carboxamide
CID 116666292
4-amino-N-ethyl-N-(1-methoxypropan-2-yl)-2-(propan-2-ylamino)-1,3-thiazole-5-carboxamide
CID 116664503
4-amino-N-(1-hydroxy-3-methoxypropan-2-yl)-2-(propan-2-ylamino)-1,3-thiazole-5-carboxamide
CID 106199056

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-amino-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate (CID 116674032) is methyl 4-amino-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(C)C)nc1N.
What is the InChIKey of methyl 4-amino-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is BDJVPQGACDFXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-4(2)10-8-11-6(9)5(14-8)7(12)13-3/h4H,9H2,1-3H3,(H,10,11).
What are the key properties of methyl 4-amino-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate?
methyl 4-amino-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 215.28 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 116674032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).