N-(2-chloroprop-2-enyl)-2-methyl-3,4-dihydro-2H-thiochromen-4-amine

C13H16ClNS — CID 115891056

IUPACN-(2-chloroprop-2-enyl)-2-methyl-3,4-dihydro-2H-thiochromen-4-amine
SMILESC=C(Cl)CNC1CC(C)Sc2ccccc21
InChIInChI=1S/C13H16ClNS/c1-9(14)8-15-12-7-10(2)16-13-6-4-3-5-11(12)13/h3-6,10,12,15H,1,7-8H2,2H3
InChIKeyPUWQISKSNVSIGN-UHFFFAOYSA-N
MW253.80 g/mol
LogP3.95
Rot. Bonds3

About N-(2-chloroprop-2-enyl)-2-methyl-3,4-dihydro-2H-thiochromen-4-amine

N-(2-chloroprop-2-enyl)-2-methyl-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 115891056) has the molecular formula C13H16ClNS and a molecular weight of 253.80 g/mol. Its IUPAC name is N-(2-chloroprop-2-enyl)-2-methyl-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(2-chloroprop-2-enyl)-2-methyl-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID115891056
Molecular FormulaC13H16ClNS
Molecular Weight253.80 g/mol
Exact Mass253.07
IUPAC NameN-(2-chloroprop-2-enyl)-2-methyl-3,4-dihydro-2H-thiochromen-4-amine
SMILESC=C(Cl)CNC1CC(C)Sc2ccccc21
InChIInChI=1S/C13H16ClNS/c1-9(14)8-15-12-7-10(2)16-13-6-4-3-5-11(12)13/h3-6,10,12,15H,1,7-8H2,2H3
InChIKeyPUWQISKSNVSIGN-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.80
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6S)-6-methyl-N-(2-phenylethyl)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
CID 81301381
1-[2-(dimethylamino)ethyl]-N-(2-methyl-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-3-amine
CID 71915723
3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82888965
(6S)-6-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
CID 113348939
6-chloro-N,2-dimethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538849
2-methyl-N-propyl-2,3,4,6,7,8-hexahydrocyclopenta[g]thiochromen-4-amine
CID 43538985
3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propan-1-ol
CID 81301803
N-(2-chloroprop-2-enyl)-5-methyl-2,3-dihydro-1H-inden-1-amine
CID 115891128
3-chloro-N-prop-2-enyl-2,3-dihydro-1H-inden-1-amine
CID 68828873
(6S)-6-methyl-N-(2-prop-2-enylsulfanylethyl)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
CID 103901416
(6S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
CID 81337819
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroprop-2-enyl)-2-methyl-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(2-chloroprop-2-enyl)-2-methyl-3,4-dihydro-2H-thiochromen-4-amine (CID 115891056) is N-(2-chloroprop-2-enyl)-2-methyl-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(2-chloroprop-2-enyl)-2-methyl-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(2-chloroprop-2-enyl)-2-methyl-3,4-dihydro-2H-thiochromen-4-amine is C=C(Cl)CNC1CC(C)Sc2ccccc21.
What is the InChIKey of N-(2-chloroprop-2-enyl)-2-methyl-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is PUWQISKSNVSIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNS/c1-9(14)8-15-12-7-10(2)16-13-6-4-3-5-11(12)13/h3-6,10,12,15H,1,7-8H2,2H3.
What are the key properties of N-(2-chloroprop-2-enyl)-2-methyl-3,4-dihydro-2H-thiochromen-4-amine?
N-(2-chloroprop-2-enyl)-2-methyl-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 253.80 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroprop-2-enyl)-2-methyl-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 115891056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).