[2-[4-(3-cyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]azanium

C18H21N4S+ — CID 163591929

IUPAC[2-[4-(3-cyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]azanium
SMILESCC([NH3+])(CC1=NCCCN1)c1cc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C18H20N4S/c1-18(20,10-17-21-6-3-7-22-17)16-9-15(12-23-16)14-5-2-4-13(8-14)11-19/h2,4-5,8-9,12H,3,6-7,10,20H2,1H3,(H,21,22)/p+1
InChIKeyGQFFOGMVKNCCAB-UHFFFAOYSA-O
MW325.46 g/mol
LogP2.53
Rot. Bonds4

About [2-[4-(3-cyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]azanium

[2-[4-(3-cyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]azanium (PubChem CID 163591929) has the molecular formula C18H21N4S+ and a molecular weight of 325.46 g/mol. Its IUPAC name is [2-[4-(3-cyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]azanium.

Molecular Properties

Compound Name[2-[4-(3-cyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]azanium
PubChem CID163591929
Molecular FormulaC18H21N4S+
Molecular Weight325.46 g/mol
Exact Mass325.15
IUPAC Name[2-[4-(3-cyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]azanium
SMILESCC([NH3+])(CC1=NCCCN1)c1cc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C18H20N4S/c1-18(20,10-17-21-6-3-7-22-17)16-9-15(12-23-16)14-5-2-4-13(8-14)11-19/h2,4-5,8-9,12H,3,6-7,10,20H2,1H3,(H,21,22)/p+1
InChIKeyGQFFOGMVKNCCAB-UHFFFAOYSA-O
XLogP2.53
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[(2S)-2-amino-1-(5-oxo-1,2-dihydropyrazol-3-yl)propan-2-yl]thiophen-3-yl]benzonitrile
CID 67314958
3-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]pyrimidin-2-yl]benzonitrile
CID 145104275
3-[5-[(2S)-4,6-dimethyl-3-oxo-2-phenylhept-6-en-2-yl]thiophen-3-yl]benzonitrile
CID 145460437
3-[5-[(7S)-5-amino-7-methyl-3,8-dihydro-2H-imidazo[1,2-c]pyrimidin-7-yl]thiophen-3-yl]benzonitrile
CID 15947165
3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile
CID 113318919
3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
CID 165376163
3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile
CID 63992519
3-[4-(4-methylheptan-4-yl)phenyl]benzonitrile
CID 142248026
3-[5-(3-cyanophenyl)thiophen-2-yl]benzonitrile
CID 11243141
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59388614
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-pyridin-4-ylpropyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59388907
3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
CID 15948265

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-cyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]azanium?
The IUPAC name of [2-[4-(3-cyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]azanium (CID 163591929) is [2-[4-(3-cyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]azanium.
What is the SMILES notation for [2-[4-(3-cyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]azanium?
The canonical SMILES for [2-[4-(3-cyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]azanium is CC([NH3+])(CC1=NCCCN1)c1cc(-c2cccc(C#N)c2)cs1.
What is the InChIKey of [2-[4-(3-cyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]azanium?
The InChIKey is GQFFOGMVKNCCAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N4S/c1-18(20,10-17-21-6-3-7-22-17)16-9-15(12-23-16)14-5-2-4-13(8-14)11-19/h2,4-5,8-9,12H,3,6-7,10,20H2,1H3,(H,21,22)/p+1.
What are the key properties of [2-[4-(3-cyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]azanium?
[2-[4-(3-cyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]azanium has a molecular weight of 325.46 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-cyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]azanium is sourced from PubChem (CID 163591929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).