N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]thietan-3-amine

C9H12Cl2N2S — CID 130622507

IUPACN-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]thietan-3-amine
SMILESCn1c(CNC2CSC2)cc(Cl)c1Cl
InChIInChI=1S/C9H12Cl2N2S/c1-13-7(2-8(10)9(13)11)3-12-6-4-14-5-6/h2,6,12H,3-5H2,1H3
InChIKeyIWEKTNXXMVAROI-UHFFFAOYSA-N
MW251.18 g/mol
LogP2.54
Rot. Bonds3

About N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]thietan-3-amine

N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]thietan-3-amine (PubChem CID 130622507) has the molecular formula C9H12Cl2N2S and a molecular weight of 251.18 g/mol. Its IUPAC name is N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]thietan-3-amine.

Molecular Properties

Compound NameN-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]thietan-3-amine
PubChem CID130622507
Molecular FormulaC9H12Cl2N2S
Molecular Weight251.18 g/mol
Exact Mass250.01
IUPAC NameN-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]thietan-3-amine
SMILESCn1c(CNC2CSC2)cc(Cl)c1Cl
InChIInChI=1S/C9H12Cl2N2S/c1-13-7(2-8(10)9(13)11)3-12-6-4-14-5-6/h2,6,12H,3-5H2,1H3
InChIKeyIWEKTNXXMVAROI-UHFFFAOYSA-N
XLogP2.54
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]thietan-3-amine
CID 130679532
N-[(4-chloro-1-methylindol-2-yl)methyl]cyclobutanamine
CID 117173092
N-[(4-chloro-1-methylindol-2-yl)methyl]cyclopentanamine
CID 117173103
6-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-2-methylpyrimidin-4-amine
CID 133380467
N-[(3-methyl-1,2-oxazol-4-yl)methyl]thietan-3-amine
CID 131000683
N-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]thietan-3-amine
CID 130841585
3-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109398867
N-[(5-chloro-1-methylindol-2-yl)methyl]cyclobutanamine
CID 117176590
N-[(2,4-difluorophenyl)methyl]thietan-3-amine
CID 130654551
N-[(1-methylpyrrol-2-yl)methyl]thiolan-3-amine
CID 103701567
N-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine
CID 106863336
N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-amine
CID 133380368

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]thietan-3-amine?
The IUPAC name of N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]thietan-3-amine (CID 130622507) is N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]thietan-3-amine.
What is the SMILES notation for N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]thietan-3-amine?
The canonical SMILES for N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]thietan-3-amine is Cn1c(CNC2CSC2)cc(Cl)c1Cl.
What is the InChIKey of N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]thietan-3-amine?
The InChIKey is IWEKTNXXMVAROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2S/c1-13-7(2-8(10)9(13)11)3-12-6-4-14-5-6/h2,6,12H,3-5H2,1H3.
What are the key properties of N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]thietan-3-amine?
N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]thietan-3-amine has a molecular weight of 251.18 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]thietan-3-amine is sourced from PubChem (CID 130622507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).