N-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isothiochromen-4-amine

C12H14BrNS — CID 115717310

IUPACN-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESC=C(Br)CNC1CSCc2ccccc21
InChIInChI=1S/C12H14BrNS/c1-9(13)6-14-12-8-15-7-10-4-2-3-5-11(10)12/h2-5,12,14H,1,6-8H2
InChIKeyDKVPIDRXPHWNOE-UHFFFAOYSA-N
MW284.22 g/mol
LogP3.47
Rot. Bonds3

About N-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isothiochromen-4-amine

N-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 115717310) has the molecular formula C12H14BrNS and a molecular weight of 284.22 g/mol. Its IUPAC name is N-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID115717310
Molecular FormulaC12H14BrNS
Molecular Weight284.22 g/mol
Exact Mass283.00
IUPAC NameN-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESC=C(Br)CNC1CSCc2ccccc21
InChIInChI=1S/C12H14BrNS/c1-9(13)6-14-12-8-15-7-10-4-2-3-5-11(10)12/h2-5,12,14H,1,6-8H2
InChIKeyDKVPIDRXPHWNOE-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclopropyl-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)acetamide
CID 43778008
N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115712822
N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine
CID 60894193
N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115718050
1-[(3,4-dihydro-1H-isothiochromen-4-ylamino)methyl]cycloheptan-1-ol
CID 65123195
1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43767838
N-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43767150
3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea
CID 83116492
N-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 61170504
N-(oxan-4-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 55227965
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,2,2-trimethylpropanamide
CID 103917224
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,N-diethylpropanamide
CID 60926520

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 115717310) is N-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isothiochromen-4-amine is C=C(Br)CNC1CSCc2ccccc21.
What is the InChIKey of N-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is DKVPIDRXPHWNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNS/c1-9(13)6-14-12-8-15-7-10-4-2-3-5-11(10)12/h2-5,12,14H,1,6-8H2.
What are the key properties of N-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 284.22 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 115717310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).