2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine

C17H15N3S — CID 164525972

IUPAC2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine
SMILESCCCCc1ccc(C#Cc2ncc(N=C=S)cn2)cc1
InChIInChI=1S/C17H15N3S/c1-2-3-4-14-5-7-15(8-6-14)9-10-17-18-11-16(12-19-17)20-13-21/h5-8,11-12H,2-4H2,1H3
InChIKeyHEOSOAPZBGGSQD-UHFFFAOYSA-N
MW293.40 g/mol
LogP3.95
Rot. Bonds4

About 2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine

2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine (PubChem CID 164525972) has the molecular formula C17H15N3S and a molecular weight of 293.40 g/mol. Its IUPAC name is 2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine.

Molecular Properties

Compound Name2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine
PubChem CID164525972
Molecular FormulaC17H15N3S
Molecular Weight293.40 g/mol
Exact Mass293.10
IUPAC Name2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine
SMILESCCCCc1ccc(C#Cc2ncc(N=C=S)cn2)cc1
InChIInChI=1S/C17H15N3S/c1-2-3-4-14-5-7-15(8-6-14)9-10-17-18-11-16(12-19-17)20-13-21/h5-8,11-12H,2-4H2,1H3
InChIKeyHEOSOAPZBGGSQD-UHFFFAOYSA-N
XLogP3.95
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-butylphenyl)-5-isothiocyanatopyrimidine
CID 164525967
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 101231370
2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine
CID 19985127
2-[2-(4-butylphenyl)ethynyl]-5-methylpyridine
CID 19983934
5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine
CID 19984996
5-butyl-2-(4-isothiocyanatophenyl)pyrimidine
CID 14618950
2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine
CID 19983882
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-chloro-5-isothiocyanatopyridine
CID 164525842
2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyridine
CID 171432912
2-[2-(4-butylphenyl)ethynyl]-6-(4-isothiocyanatophenyl)-1H-indene
CID 177335889
6-isothiocyanato-2-[2-(4-pentylphenyl)ethynyl]-1H-indene
CID 177335920

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine?
The IUPAC name of 2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine (CID 164525972) is 2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine.
What is the SMILES notation for 2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine?
The canonical SMILES for 2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine is CCCCc1ccc(C#Cc2ncc(N=C=S)cn2)cc1.
What is the InChIKey of 2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine?
The InChIKey is HEOSOAPZBGGSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S/c1-2-3-4-14-5-7-15(8-6-14)9-10-17-18-11-16(12-19-17)20-13-21/h5-8,11-12H,2-4H2,1H3.
What are the key properties of 2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine?
2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine has a molecular weight of 293.40 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine is sourced from PubChem (CID 164525972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).