N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]ethane-1,2-diamine

C13H17FN2S — CID 169245502

IUPACN'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]ethane-1,2-diamine
SMILESC#Cc1csc(C(C)N(CCN)C2CC2)c1F
InChIInChI=1S/C13H17FN2S/c1-3-10-8-17-13(12(10)14)9(2)16(7-6-15)11-4-5-11/h1,8-9,11H,4-7,15H2,2H3
InChIKeyNGONJKIEBLHGKF-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.35
Rot. Bonds5

About N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]ethane-1,2-diamine

N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]ethane-1,2-diamine (PubChem CID 169245502) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]ethane-1,2-diamine
PubChem CID169245502
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC NameN'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]ethane-1,2-diamine
SMILESC#Cc1csc(C(C)N(CCN)C2CC2)c1F
InChIInChI=1S/C13H17FN2S/c1-3-10-8-17-13(12(10)14)9(2)16(7-6-15)11-4-5-11/h1,8-9,11H,4-7,15H2,2H3
InChIKeyNGONJKIEBLHGKF-UHFFFAOYSA-N
XLogP2.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]ethane-1,2-diamine (CID 169245502) is N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]ethane-1,2-diamine is C#Cc1csc(C(C)N(CCN)C2CC2)c1F.
What is the InChIKey of N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]ethane-1,2-diamine?
The InChIKey is NGONJKIEBLHGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-3-10-8-17-13(12(10)14)9(2)16(7-6-15)11-4-5-11/h1,8-9,11H,4-7,15H2,2H3.
What are the key properties of N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]ethane-1,2-diamine?
N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]ethane-1,2-diamine has a molecular weight of 252.36 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopropyl-N'-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 169245502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).