N-[(4-bromo-1,2-thiazol-5-yl)methyl]-1-(2-tert-butyl-1,3-thiazol-4-yl)methanamine

C12H16BrN3S2 — CID 136559950

IUPACN-[(4-bromo-1,2-thiazol-5-yl)methyl]-1-(2-tert-butyl-1,3-thiazol-4-yl)methanamine
SMILESCC(C)(C)c1nc(CNCc2sncc2Br)cs1
InChIInChI=1S/C12H16BrN3S2/c1-12(2,3)11-16-8(7-17-11)4-14-6-10-9(13)5-15-18-10/h5,7,14H,4,6H2,1-3H3
InChIKeyDGSWIJGYSOKMDI-UHFFFAOYSA-N
MW346.32 g/mol
LogP3.95
Rot. Bonds4

About N-[(4-bromo-1,2-thiazol-5-yl)methyl]-1-(2-tert-butyl-1,3-thiazol-4-yl)methanamine

N-[(4-bromo-1,2-thiazol-5-yl)methyl]-1-(2-tert-butyl-1,3-thiazol-4-yl)methanamine (PubChem CID 136559950) has the molecular formula C12H16BrN3S2 and a molecular weight of 346.32 g/mol. Its IUPAC name is N-[(4-bromo-1,2-thiazol-5-yl)methyl]-1-(2-tert-butyl-1,3-thiazol-4-yl)methanamine.

Molecular Properties

Compound NameN-[(4-bromo-1,2-thiazol-5-yl)methyl]-1-(2-tert-butyl-1,3-thiazol-4-yl)methanamine
PubChem CID136559950
Molecular FormulaC12H16BrN3S2
Molecular Weight346.32 g/mol
Exact Mass345.00
IUPAC NameN-[(4-bromo-1,2-thiazol-5-yl)methyl]-1-(2-tert-butyl-1,3-thiazol-4-yl)methanamine
SMILESCC(C)(C)c1nc(CNCc2sncc2Br)cs1
InChIInChI=1S/C12H16BrN3S2/c1-12(2,3)11-16-8(7-17-11)4-14-6-10-9(13)5-15-18-10/h5,7,14H,4,6H2,1-3H3
InChIKeyDGSWIJGYSOKMDI-UHFFFAOYSA-N
XLogP3.95
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylmethanamine
CID 115586423
1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine
CID 115597102
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664412
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-4-yl)methanamine
CID 115603242
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine
CID 115614174
2-bromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-en-1-amine
CID 115614724
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 115629587
4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid
CID 120509449
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-5-yl)methanamine
CID 115607824
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
CID 104857684
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N',N'-diethylethane-1,2-diamine
CID 115591920
6-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]hexan-1-ol
CID 103924140

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1,2-thiazol-5-yl)methyl]-1-(2-tert-butyl-1,3-thiazol-4-yl)methanamine?
The IUPAC name of N-[(4-bromo-1,2-thiazol-5-yl)methyl]-1-(2-tert-butyl-1,3-thiazol-4-yl)methanamine (CID 136559950) is N-[(4-bromo-1,2-thiazol-5-yl)methyl]-1-(2-tert-butyl-1,3-thiazol-4-yl)methanamine.
What is the SMILES notation for N-[(4-bromo-1,2-thiazol-5-yl)methyl]-1-(2-tert-butyl-1,3-thiazol-4-yl)methanamine?
The canonical SMILES for N-[(4-bromo-1,2-thiazol-5-yl)methyl]-1-(2-tert-butyl-1,3-thiazol-4-yl)methanamine is CC(C)(C)c1nc(CNCc2sncc2Br)cs1.
What is the InChIKey of N-[(4-bromo-1,2-thiazol-5-yl)methyl]-1-(2-tert-butyl-1,3-thiazol-4-yl)methanamine?
The InChIKey is DGSWIJGYSOKMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S2/c1-12(2,3)11-16-8(7-17-11)4-14-6-10-9(13)5-15-18-10/h5,7,14H,4,6H2,1-3H3.
What are the key properties of N-[(4-bromo-1,2-thiazol-5-yl)methyl]-1-(2-tert-butyl-1,3-thiazol-4-yl)methanamine?
N-[(4-bromo-1,2-thiazol-5-yl)methyl]-1-(2-tert-butyl-1,3-thiazol-4-yl)methanamine has a molecular weight of 346.32 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1,2-thiazol-5-yl)methyl]-1-(2-tert-butyl-1,3-thiazol-4-yl)methanamine is sourced from PubChem (CID 136559950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).