N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

C17H22N2S2 — CID 115591949

IUPACN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)(C)c1nc(CNC2CCSc3ccccc32)cs1
InChIInChI=1S/C17H22N2S2/c1-17(2,3)16-19-12(11-21-16)10-18-14-8-9-20-15-7-5-4-6-13(14)15/h4-7,11,14,18H,8-10H2,1-3H3
InChIKeyUZRSAPMBIDDOMO-UHFFFAOYSA-N
MW318.51 g/mol
LogP4.77
Rot. Bonds3

About N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 115591949) has the molecular formula C17H22N2S2 and a molecular weight of 318.51 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID115591949
Molecular FormulaC17H22N2S2
Molecular Weight318.51 g/mol
Exact Mass318.12
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)(C)c1nc(CNC2CCSc3ccccc32)cs1
InChIInChI=1S/C17H22N2S2/c1-17(2,3)16-19-12(11-21-16)10-18-14-8-9-20-15-7-5-4-6-13(14)15/h4-7,11,14,18H,8-10H2,1-3H3
InChIKeyUZRSAPMBIDDOMO-UHFFFAOYSA-N
XLogP4.77
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 113349402
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43183561
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43740247
N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63001794
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 60777086
N-[(2-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43178084
N-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 62741615
N-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 66417077
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylmethanamine
CID 115586423
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2,3-dimethylcyclohexan-1-amine
CID 115586406
N-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 60657819
N-[2-(1-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 104629142

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 115591949) is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is CC(C)(C)c1nc(CNC2CCSc3ccccc32)cs1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is UZRSAPMBIDDOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S2/c1-17(2,3)16-19-12(11-21-16)10-18-14-8-9-20-15-7-5-4-6-13(14)15/h4-7,11,14,18H,8-10H2,1-3H3.
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 318.51 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 115591949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).