5-[[(2-cyclopropyl-1-hydroxypropan-2-yl)amino]methyl]thiophene-2-carbonitrile

C12H16N2OS — CID 115685158

IUPAC5-[[(2-cyclopropyl-1-hydroxypropan-2-yl)amino]methyl]thiophene-2-carbonitrile
SMILESCC(CO)(NCc1ccc(C#N)s1)C1CC1
InChIInChI=1S/C12H16N2OS/c1-12(8-15,9-2-3-9)14-7-11-5-4-10(6-13)16-11/h4-5,9,14-15H,2-3,7-8H2,1H3
InChIKeyHCMQFHPEOUCZDE-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.87
Rot. Bonds5

About 5-[[(2-cyclopropyl-1-hydroxypropan-2-yl)amino]methyl]thiophene-2-carbonitrile

5-[[(2-cyclopropyl-1-hydroxypropan-2-yl)amino]methyl]thiophene-2-carbonitrile (PubChem CID 115685158) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 5-[[(2-cyclopropyl-1-hydroxypropan-2-yl)amino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[(2-cyclopropyl-1-hydroxypropan-2-yl)amino]methyl]thiophene-2-carbonitrile
PubChem CID115685158
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name5-[[(2-cyclopropyl-1-hydroxypropan-2-yl)amino]methyl]thiophene-2-carbonitrile
SMILESCC(CO)(NCc1ccc(C#N)s1)C1CC1
InChIInChI=1S/C12H16N2OS/c1-12(8-15,9-2-3-9)14-7-11-5-4-10(6-13)16-11/h4-5,9,14-15H,2-3,7-8H2,1H3
InChIKeyHCMQFHPEOUCZDE-UHFFFAOYSA-N
XLogP1.87
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6,6,6-Trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)hexan-1-ol
CID 116536071
2-{[(5-Methyl-2-thienyl)methyl]amino}-1-butanol
CID 4716027
(2R)-4-methyl-2-(thiophen-2-ylmethylamino)pentan-1-ol
CID 59084930
2-(Hydroxymethyl)-2-[(5-methylthiophen-2-yl)methylamino]propane-1,3-diol
CID 914020
2-Methyl-2-{[(5-methyl-2-thienyl)methyl]amino}-1-propanol
CID 962369
2-Methyl-2-{[(5-methylthiophen-2-yl)methyl]amino}propane-1,3-diol
CID 964758
(2S)-2-[(5-methylthiophen-2-yl)methylamino]butan-1-ol
CID 964897
(2R)-2-[(5-methylthiophen-2-yl)methylamino]butan-1-ol
CID 964898
[(2S)-1-hydroxybutan-2-yl]-[(5-methylthiophen-2-yl)methyl]azanium
CID 7827078
[(2R)-1-hydroxybutan-2-yl]-[(5-methylthiophen-2-yl)methyl]azanium
CID 7827199
(1-Hydroxy-2-methylpropan-2-yl)-[(5-methylthiophen-2-yl)methyl]azanium
CID 7836002
(1,3-Dihydroxy-2-methylpropan-2-yl)-[(5-methylthiophen-2-yl)methyl]azanium
CID 7836003

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-cyclopropyl-1-hydroxypropan-2-yl)amino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[(2-cyclopropyl-1-hydroxypropan-2-yl)amino]methyl]thiophene-2-carbonitrile (CID 115685158) is 5-[[(2-cyclopropyl-1-hydroxypropan-2-yl)amino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[(2-cyclopropyl-1-hydroxypropan-2-yl)amino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[(2-cyclopropyl-1-hydroxypropan-2-yl)amino]methyl]thiophene-2-carbonitrile is CC(CO)(NCc1ccc(C#N)s1)C1CC1.
What is the InChIKey of 5-[[(2-cyclopropyl-1-hydroxypropan-2-yl)amino]methyl]thiophene-2-carbonitrile?
The InChIKey is HCMQFHPEOUCZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-12(8-15,9-2-3-9)14-7-11-5-4-10(6-13)16-11/h4-5,9,14-15H,2-3,7-8H2,1H3.
What are the key properties of 5-[[(2-cyclopropyl-1-hydroxypropan-2-yl)amino]methyl]thiophene-2-carbonitrile?
5-[[(2-cyclopropyl-1-hydroxypropan-2-yl)amino]methyl]thiophene-2-carbonitrile has a molecular weight of 236.34 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-cyclopropyl-1-hydroxypropan-2-yl)amino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115685158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).