N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-3-amine

C13H22N2O2S2 — CID 63921924

IUPACN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-3-amine
SMILESCC(C)(C)c1ncc(CNC2CCCS(=O)(=O)C2)s1
InChIInChI=1S/C13H22N2O2S2/c1-13(2,3)12-15-8-11(18-12)7-14-10-5-4-6-19(16,17)9-10/h8,10,14H,4-7,9H2,1-3H3
InChIKeyUMLDSTSZPONESD-UHFFFAOYSA-N
MW302.46 g/mol
LogP2.11
Rot. Bonds3

About N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-3-amine

N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-3-amine (PubChem CID 63921924) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.46 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-3-amine
PubChem CID63921924
Molecular FormulaC13H22N2O2S2
Molecular Weight302.46 g/mol
Exact Mass302.11
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-3-amine
SMILESCC(C)(C)c1ncc(CNC2CCCS(=O)(=O)C2)s1
InChIInChI=1S/C13H22N2O2S2/c1-13(2,3)12-15-8-11(18-12)7-14-10-5-4-6-19(16,17)9-10/h8,10,14H,4-7,9H2,1-3H3
InChIKeyUMLDSTSZPONESD-UHFFFAOYSA-N
XLogP2.11
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]cyclobutanamine
CID 63121173
2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]cyclohexan-1-ol
CID 63121163
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-4-amine
CID 60941990
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2,2-dimethyloxan-4-amine
CID 115563595
N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine
CID 63922530
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-cyclobutylethanamine
CID 115768431
(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 75407883
N-[(3-methylthiophen-2-yl)methyl]-1,1-dioxothian-3-amine
CID 63922527
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxothian-3-amine
CID 63924723
1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-3-amine
CID 63924406
(6S)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 95610696
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine
CID 63924407

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-3-amine (CID 63921924) is N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-3-amine is CC(C)(C)c1ncc(CNC2CCCS(=O)(=O)C2)s1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is UMLDSTSZPONESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-13(2,3)12-15-8-11(18-12)7-14-10-5-4-6-19(16,17)9-10/h8,10,14H,4-7,9H2,1-3H3.
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-3-amine?
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 302.46 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63921924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).