[3,3-dimethyl-2-[4-(methylaminomethyl)-1,3-thiazol-2-yl]butan-2-yl]carbamic acid

C12H21N3O2S — CID 66890718

IUPAC[3,3-dimethyl-2-[4-(methylaminomethyl)-1,3-thiazol-2-yl]butan-2-yl]carbamic acid
SMILESCNCc1csc(C(C)(NC(=O)O)C(C)(C)C)n1
InChIInChI=1S/C12H21N3O2S/c1-11(2,3)12(4,15-10(16)17)9-14-8(6-13-5)7-18-9/h7,13,15H,6H2,1-5H3,(H,16,17)
InChIKeyVMRYAKHJVKQNTM-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.39
Rot. Bonds4

About [3,3-dimethyl-2-[4-(methylaminomethyl)-1,3-thiazol-2-yl]butan-2-yl]carbamic acid

[3,3-dimethyl-2-[4-(methylaminomethyl)-1,3-thiazol-2-yl]butan-2-yl]carbamic acid (PubChem CID 66890718) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is [3,3-dimethyl-2-[4-(methylaminomethyl)-1,3-thiazol-2-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[3,3-dimethyl-2-[4-(methylaminomethyl)-1,3-thiazol-2-yl]butan-2-yl]carbamic acid
PubChem CID66890718
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name[3,3-dimethyl-2-[4-(methylaminomethyl)-1,3-thiazol-2-yl]butan-2-yl]carbamic acid
SMILESCNCc1csc(C(C)(NC(=O)O)C(C)(C)C)n1
InChIInChI=1S/C12H21N3O2S/c1-11(2,3)12(4,15-10(16)17)9-14-8(6-13-5)7-18-9/h7,13,15H,6H2,1-5H3,(H,16,17)
InChIKeyVMRYAKHJVKQNTM-UHFFFAOYSA-N
XLogP2.39
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl-[[4-(methylaminomethyl)-1,3-thiazol-2-yl]methyl]carbamic acid
CID 66891534
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-methylacetamide
CID 47285247
N-methyl-1-(2-methyl-1,3-thiazol-4-yl)methanamine;hydrate;dihydrochloride
CID 74892089
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-chloroacetamide
CID 146085974
butanedioic acid;bis(N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine)
CID 11612288
methyl 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylpropanoate
CID 115609824
2-aminoacetic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine
CID 11637350
N-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]acetamide
CID 115592184
N-(1-amino-2-methylpropan-2-yl)-2-(2-tert-butyl-1,3-thiazol-4-yl)acetamide
CID 119525132
4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid
CID 120509449
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-ethylacetamide
CID 115586443
N-[(1S)-1-[4-(methylaminomethyl)-1,3-thiazol-2-yl]ethyl]acetamide
CID 91664550

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-2-[4-(methylaminomethyl)-1,3-thiazol-2-yl]butan-2-yl]carbamic acid?
The IUPAC name of [3,3-dimethyl-2-[4-(methylaminomethyl)-1,3-thiazol-2-yl]butan-2-yl]carbamic acid (CID 66890718) is [3,3-dimethyl-2-[4-(methylaminomethyl)-1,3-thiazol-2-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for [3,3-dimethyl-2-[4-(methylaminomethyl)-1,3-thiazol-2-yl]butan-2-yl]carbamic acid?
The canonical SMILES for [3,3-dimethyl-2-[4-(methylaminomethyl)-1,3-thiazol-2-yl]butan-2-yl]carbamic acid is CNCc1csc(C(C)(NC(=O)O)C(C)(C)C)n1.
What is the InChIKey of [3,3-dimethyl-2-[4-(methylaminomethyl)-1,3-thiazol-2-yl]butan-2-yl]carbamic acid?
The InChIKey is VMRYAKHJVKQNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-11(2,3)12(4,15-10(16)17)9-14-8(6-13-5)7-18-9/h7,13,15H,6H2,1-5H3,(H,16,17).
What are the key properties of [3,3-dimethyl-2-[4-(methylaminomethyl)-1,3-thiazol-2-yl]butan-2-yl]carbamic acid?
[3,3-dimethyl-2-[4-(methylaminomethyl)-1,3-thiazol-2-yl]butan-2-yl]carbamic acid has a molecular weight of 271.39 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-2-[4-(methylaminomethyl)-1,3-thiazol-2-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 66890718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).