N'-[(5-chlorothiophen-3-yl)methyl]ethane-1,2-diamine

C7H11ClN2S — CID 70458574

IUPACN'-[(5-chlorothiophen-3-yl)methyl]ethane-1,2-diamine
SMILESNCCNCc1csc(Cl)c1
InChIInChI=1S/C7H11ClN2S/c8-7-3-6(5-11-7)4-10-2-1-9/h3,5,10H,1-2,4,9H2
InChIKeyFLFACFBNWFXRSG-UHFFFAOYSA-N
MW190.70 g/mol
LogP1.45
Rot. Bonds4

About N'-[(5-chlorothiophen-3-yl)methyl]ethane-1,2-diamine

N'-[(5-chlorothiophen-3-yl)methyl]ethane-1,2-diamine (PubChem CID 70458574) has the molecular formula C7H11ClN2S and a molecular weight of 190.70 g/mol. Its IUPAC name is N'-[(5-chlorothiophen-3-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(5-chlorothiophen-3-yl)methyl]ethane-1,2-diamine
PubChem CID70458574
Molecular FormulaC7H11ClN2S
Molecular Weight190.70 g/mol
Exact Mass190.03
IUPAC NameN'-[(5-chlorothiophen-3-yl)methyl]ethane-1,2-diamine
SMILESNCCNCc1csc(Cl)c1
InChIInChI=1S/C7H11ClN2S/c8-7-3-6(5-11-7)4-10-2-1-9/h3,5,10H,1-2,4,9H2
InChIKeyFLFACFBNWFXRSG-UHFFFAOYSA-N
XLogP1.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.70
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(5-chlorothiophen-3-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(5-chlorothiophen-3-yl)methyl]ethane-1,2-diamine (CID 70458574) is N'-[(5-chlorothiophen-3-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(5-chlorothiophen-3-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(5-chlorothiophen-3-yl)methyl]ethane-1,2-diamine is NCCNCc1csc(Cl)c1.
What is the InChIKey of N'-[(5-chlorothiophen-3-yl)methyl]ethane-1,2-diamine?
The InChIKey is FLFACFBNWFXRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2S/c8-7-3-6(5-11-7)4-10-2-1-9/h3,5,10H,1-2,4,9H2.
What are the key properties of N'-[(5-chlorothiophen-3-yl)methyl]ethane-1,2-diamine?
N'-[(5-chlorothiophen-3-yl)methyl]ethane-1,2-diamine has a molecular weight of 190.70 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-chlorothiophen-3-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 70458574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).