N-[(1-methyl-3-thiabicyclo[4.4.1]undeca-4,6(11),7,9-tetraen-9-yl)methyl]cyclopropanamine

C15H19NS — CID 126583156

IUPACN-[(1-methyl-3-thiabicyclo[4.4.1]undeca-4,6(11),7,9-tetraen-9-yl)methyl]cyclopropanamine
SMILESCC12C=C(C=CSC1)C=CC(CNC1CC1)=C2
InChIInChI=1S/C15H19NS/c1-15-8-12(6-7-17-11-15)2-3-13(9-15)10-16-14-4-5-14/h2-3,6-9,14,16H,4-5,10-11H2,1H3
InChIKeyYUKIXGHPAMIZDS-UHFFFAOYSA-N
MW245.39 g/mol
LogP3.43
Rot. Bonds3

About N-[(1-methyl-3-thiabicyclo[4.4.1]undeca-4,6(11),7,9-tetraen-9-yl)methyl]cyclopropanamine

N-[(1-methyl-3-thiabicyclo[4.4.1]undeca-4,6(11),7,9-tetraen-9-yl)methyl]cyclopropanamine (PubChem CID 126583156) has the molecular formula C15H19NS and a molecular weight of 245.39 g/mol. Its IUPAC name is N-[(1-methyl-3-thiabicyclo[4.4.1]undeca-4,6(11),7,9-tetraen-9-yl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(1-methyl-3-thiabicyclo[4.4.1]undeca-4,6(11),7,9-tetraen-9-yl)methyl]cyclopropanamine
PubChem CID126583156
Molecular FormulaC15H19NS
Molecular Weight245.39 g/mol
Exact Mass245.12
IUPAC NameN-[(1-methyl-3-thiabicyclo[4.4.1]undeca-4,6(11),7,9-tetraen-9-yl)methyl]cyclopropanamine
SMILESCC12C=C(C=CSC1)C=CC(CNC1CC1)=C2
InChIInChI=1S/C15H19NS/c1-15-8-12(6-7-17-11-15)2-3-13(9-15)10-16-14-4-5-14/h2-3,6-9,14,16H,4-5,10-11H2,1H3
InChIKeyYUKIXGHPAMIZDS-UHFFFAOYSA-N
XLogP3.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-3-thiabicyclo[4.4.1]undeca-4,6(11),7,9-tetraen-9-yl)methyl]cyclopropanamine?
The IUPAC name of N-[(1-methyl-3-thiabicyclo[4.4.1]undeca-4,6(11),7,9-tetraen-9-yl)methyl]cyclopropanamine (CID 126583156) is N-[(1-methyl-3-thiabicyclo[4.4.1]undeca-4,6(11),7,9-tetraen-9-yl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(1-methyl-3-thiabicyclo[4.4.1]undeca-4,6(11),7,9-tetraen-9-yl)methyl]cyclopropanamine?
The canonical SMILES for N-[(1-methyl-3-thiabicyclo[4.4.1]undeca-4,6(11),7,9-tetraen-9-yl)methyl]cyclopropanamine is CC12C=C(C=CSC1)C=CC(CNC1CC1)=C2.
What is the InChIKey of N-[(1-methyl-3-thiabicyclo[4.4.1]undeca-4,6(11),7,9-tetraen-9-yl)methyl]cyclopropanamine?
The InChIKey is YUKIXGHPAMIZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NS/c1-15-8-12(6-7-17-11-15)2-3-13(9-15)10-16-14-4-5-14/h2-3,6-9,14,16H,4-5,10-11H2,1H3.
What are the key properties of N-[(1-methyl-3-thiabicyclo[4.4.1]undeca-4,6(11),7,9-tetraen-9-yl)methyl]cyclopropanamine?
N-[(1-methyl-3-thiabicyclo[4.4.1]undeca-4,6(11),7,9-tetraen-9-yl)methyl]cyclopropanamine has a molecular weight of 245.39 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-3-thiabicyclo[4.4.1]undeca-4,6(11),7,9-tetraen-9-yl)methyl]cyclopropanamine is sourced from PubChem (CID 126583156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).