2-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-3-fluoro-5-isothiocyanatopyrazine

C23H22FN3S — CID 164526612

IUPAC2-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-3-fluoro-5-isothiocyanatopyrazine
SMILESFc1nc(N=C=S)cnc1C#Cc1ccc(C2CCC(CC3CC3)CC2)cc1
InChIInChI=1S/C23H22FN3S/c24-23-21(25-14-22(27-23)26-15-28)12-7-16-3-8-19(9-4-16)20-10-5-18(6-11-20)13-17-1-2-17/h3-4,8-9,14,17-18,20H,1-2,5-6,10-11,13H2
InChIKeyFNLJITSRTGTRQB-UHFFFAOYSA-N
MW391.52 g/mol
LogP5.82
Rot. Bonds4

About 2-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-3-fluoro-5-isothiocyanatopyrazine

2-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-3-fluoro-5-isothiocyanatopyrazine (PubChem CID 164526612) has the molecular formula C23H22FN3S and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-3-fluoro-5-isothiocyanatopyrazine.

Molecular Properties

Compound Name2-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-3-fluoro-5-isothiocyanatopyrazine
PubChem CID164526612
Molecular FormulaC23H22FN3S
Molecular Weight391.52 g/mol
Exact Mass391.15
IUPAC Name2-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-3-fluoro-5-isothiocyanatopyrazine
SMILESFc1nc(N=C=S)cnc1C#Cc1ccc(C2CCC(CC3CC3)CC2)cc1
InChIInChI=1S/C23H22FN3S/c24-23-21(25-14-22(27-23)26-15-28)12-7-16-3-8-19(9-4-16)20-10-5-18(6-11-20)13-17-1-2-17/h3-4,8-9,14,17-18,20H,1-2,5-6,10-11,13H2
InChIKeyFNLJITSRTGTRQB-UHFFFAOYSA-N
XLogP5.82
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 55.82
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'}

Analyze 2-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-3-fluoro-5-isothiocyanatopyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-3-fluoro-5-isothiocyanatopyrazine?
The IUPAC name of 2-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-3-fluoro-5-isothiocyanatopyrazine (CID 164526612) is 2-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-3-fluoro-5-isothiocyanatopyrazine.
What is the SMILES notation for 2-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-3-fluoro-5-isothiocyanatopyrazine?
The canonical SMILES for 2-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-3-fluoro-5-isothiocyanatopyrazine is Fc1nc(N=C=S)cnc1C#Cc1ccc(C2CCC(CC3CC3)CC2)cc1.
What is the InChIKey of 2-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-3-fluoro-5-isothiocyanatopyrazine?
The InChIKey is FNLJITSRTGTRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3S/c24-23-21(25-14-22(27-23)26-15-28)12-7-16-3-8-19(9-4-16)20-10-5-18(6-11-20)13-17-1-2-17/h3-4,8-9,14,17-18,20H,1-2,5-6,10-11,13H2.
What are the key properties of 2-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-3-fluoro-5-isothiocyanatopyrazine?
2-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-3-fluoro-5-isothiocyanatopyrazine has a molecular weight of 391.52 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-3-fluoro-5-isothiocyanatopyrazine is sourced from PubChem (CID 164526612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).