N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyrrolidin-3-amine

C13H17ClN2S — CID 79730659

IUPACN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyrrolidin-3-amine
SMILESClc1ccc2c(c1)C(NC1CCNC1)CCS2
InChIInChI=1S/C13H17ClN2S/c14-9-1-2-13-11(7-9)12(4-6-17-13)16-10-3-5-15-8-10/h1-2,7,10,12,15-16H,3-6,8H2
InChIKeyBNXYFCWRBDQJAR-UHFFFAOYSA-N
MW268.81 g/mol
LogP2.83
Rot. Bonds2

About N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyrrolidin-3-amine

N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyrrolidin-3-amine (PubChem CID 79730659) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyrrolidin-3-amine
PubChem CID79730659
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyrrolidin-3-amine
SMILESClc1ccc2c(c1)C(NC1CCNC1)CCS2
InChIInChI=1S/C13H17ClN2S/c14-9-1-2-13-11(7-9)12(4-6-17-13)16-10-3-5-15-8-10/h1-2,7,10,12,15-16H,3-6,8H2
InChIKeyBNXYFCWRBDQJAR-UHFFFAOYSA-N
XLogP2.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Dibenzo(b,f)thiepin, 10,11-dihydro-8-chloro-(S)-10-((S)-3'-methylethylaminopyrrolidino)-
CID 42481
Dibenzo(b,f)thiepin, 10,11-dihydro-8-chloro-(R)-10-((S)-3'-methylethylaminopyrrolidino)-
CID 3033147
Dibenzo(b,f)thiepin, 10,11-dihydro-8-chloro-(R)-10-((R)-3'-methylethylaminopyrrolidino)-
CID 3033148
Dibenzo(b,f)thiepin, 10,11-dihydro-8-chloro-(S)-10-((R)-3'-methylethylaminopyrrolidino)-
CID 3033149
6-chloro-3,4-dihydro-2H-1-benzothiopyran-4-amine
CID 16226826
1-(3-Chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 215028
1-[(9S)-6-chloro-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl]-4-ethylpiperazine-1,4-diium
CID 6959533
N~1~-(2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-1,2-ethanediamine
CID 3060382
(4S)-6-chloro-N-cyclopent-3-en-1-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 99702441
1-(3-Chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055979
N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 24894266
N-[2-(4-chlorophenyl)sulfanyl-1-phenylethyl]butan-1-amine
CID 146162885

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyrrolidin-3-amine?
The IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyrrolidin-3-amine (CID 79730659) is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyrrolidin-3-amine?
The canonical SMILES for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyrrolidin-3-amine is Clc1ccc2c(c1)C(NC1CCNC1)CCS2.
What is the InChIKey of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyrrolidin-3-amine?
The InChIKey is BNXYFCWRBDQJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c14-9-1-2-13-11(7-9)12(4-6-17-13)16-10-3-5-15-8-10/h1-2,7,10,12,15-16H,3-6,8H2.
What are the key properties of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyrrolidin-3-amine?
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyrrolidin-3-amine has a molecular weight of 268.81 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 79730659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).