3-[(5-chlorothiophen-2-yl)methylamino]-1-phenylcyclobutane-1-carbonitrile

C16H15ClN2S — CID 64906716

IUPAC3-[(5-chlorothiophen-2-yl)methylamino]-1-phenylcyclobutane-1-carbonitrile
SMILESN#CC1(c2ccccc2)CC(NCc2ccc(Cl)s2)C1
InChIInChI=1S/C16H15ClN2S/c17-15-7-6-14(20-15)10-19-13-8-16(9-13,11-18)12-4-2-1-3-5-12/h1-7,13,19H,8-10H2
InChIKeyYTGCILWHLBZFMG-UHFFFAOYSA-N
MW302.83 g/mol
LogP4.12
Rot. Bonds4

About 3-[(5-chlorothiophen-2-yl)methylamino]-1-phenylcyclobutane-1-carbonitrile

3-[(5-chlorothiophen-2-yl)methylamino]-1-phenylcyclobutane-1-carbonitrile (PubChem CID 64906716) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methylamino]-1-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methylamino]-1-phenylcyclobutane-1-carbonitrile
PubChem CID64906716
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name3-[(5-chlorothiophen-2-yl)methylamino]-1-phenylcyclobutane-1-carbonitrile
SMILESN#CC1(c2ccccc2)CC(NCc2ccc(Cl)s2)C1
InChIInChI=1S/C16H15ClN2S/c17-15-7-6-14(20-15)10-19-13-8-16(9-13,11-18)12-4-2-1-3-5-12/h1-7,13,19H,8-10H2
InChIKeyYTGCILWHLBZFMG-UHFFFAOYSA-N
XLogP4.12
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methylamino]-1-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methylamino]-1-phenylcyclobutane-1-carbonitrile (CID 64906716) is 3-[(5-chlorothiophen-2-yl)methylamino]-1-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methylamino]-1-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methylamino]-1-phenylcyclobutane-1-carbonitrile is N#CC1(c2ccccc2)CC(NCc2ccc(Cl)s2)C1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methylamino]-1-phenylcyclobutane-1-carbonitrile?
The InChIKey is YTGCILWHLBZFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c17-15-7-6-14(20-15)10-19-13-8-16(9-13,11-18)12-4-2-1-3-5-12/h1-7,13,19H,8-10H2.
What are the key properties of 3-[(5-chlorothiophen-2-yl)methylamino]-1-phenylcyclobutane-1-carbonitrile?
3-[(5-chlorothiophen-2-yl)methylamino]-1-phenylcyclobutane-1-carbonitrile has a molecular weight of 302.83 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methylamino]-1-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 64906716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).