N-[(1-cyclopropylimidazol-2-yl)methyl]-N-methyl-2-phenylsulfanylethanamine

C16H21N3S — CID 91841929

IUPACN-[(1-cyclopropylimidazol-2-yl)methyl]-N-methyl-2-phenylsulfanylethanamine
SMILESCN(CCSc1ccccc1)Cc1nccn1C1CC1
InChIInChI=1S/C16H21N3S/c1-18(11-12-20-15-5-3-2-4-6-15)13-16-17-9-10-19(16)14-7-8-14/h2-6,9-10,14H,7-8,11-13H2,1H3
InChIKeyKYQUALACMIIMGI-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.44
Rot. Bonds7

About N-[(1-cyclopropylimidazol-2-yl)methyl]-N-methyl-2-phenylsulfanylethanamine

N-[(1-cyclopropylimidazol-2-yl)methyl]-N-methyl-2-phenylsulfanylethanamine (PubChem CID 91841929) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[(1-cyclopropylimidazol-2-yl)methyl]-N-methyl-2-phenylsulfanylethanamine.

Molecular Properties

Compound NameN-[(1-cyclopropylimidazol-2-yl)methyl]-N-methyl-2-phenylsulfanylethanamine
PubChem CID91841929
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC NameN-[(1-cyclopropylimidazol-2-yl)methyl]-N-methyl-2-phenylsulfanylethanamine
SMILESCN(CCSc1ccccc1)Cc1nccn1C1CC1
InChIInChI=1S/C16H21N3S/c1-18(11-12-20-15-5-3-2-4-6-15)13-16-17-9-10-19(16)14-7-8-14/h2-6,9-10,14H,7-8,11-13H2,1H3
InChIKeyKYQUALACMIIMGI-UHFFFAOYSA-N
XLogP3.44
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclopropylimidazol-2-yl)methyl]-N-methyl-2-phenylsulfanylethanamine?
The IUPAC name of N-[(1-cyclopropylimidazol-2-yl)methyl]-N-methyl-2-phenylsulfanylethanamine (CID 91841929) is N-[(1-cyclopropylimidazol-2-yl)methyl]-N-methyl-2-phenylsulfanylethanamine.
What is the SMILES notation for N-[(1-cyclopropylimidazol-2-yl)methyl]-N-methyl-2-phenylsulfanylethanamine?
The canonical SMILES for N-[(1-cyclopropylimidazol-2-yl)methyl]-N-methyl-2-phenylsulfanylethanamine is CN(CCSc1ccccc1)Cc1nccn1C1CC1.
What is the InChIKey of N-[(1-cyclopropylimidazol-2-yl)methyl]-N-methyl-2-phenylsulfanylethanamine?
The InChIKey is KYQUALACMIIMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-18(11-12-20-15-5-3-2-4-6-15)13-16-17-9-10-19(16)14-7-8-14/h2-6,9-10,14H,7-8,11-13H2,1H3.
What are the key properties of N-[(1-cyclopropylimidazol-2-yl)methyl]-N-methyl-2-phenylsulfanylethanamine?
N-[(1-cyclopropylimidazol-2-yl)methyl]-N-methyl-2-phenylsulfanylethanamine has a molecular weight of 287.43 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclopropylimidazol-2-yl)methyl]-N-methyl-2-phenylsulfanylethanamine is sourced from PubChem (CID 91841929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).