2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]-5-isothiocyanatopyrimidine

C21H23N3S — CID 171432878

IUPAC2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]-5-isothiocyanatopyrimidine
SMILESS=C=Nc1cnc(-c2ccc(C3CCC(CC4CC4)CC3)cc2)nc1
InChIInChI=1S/C21H23N3S/c25-14-24-20-12-22-21(23-13-20)19-9-7-18(8-10-19)17-5-3-16(4-6-17)11-15-1-2-15/h7-10,12-13,15-17H,1-6,11H2
InChIKeyHJCFQDSFKDGAPT-UHFFFAOYSA-N
MW349.50 g/mol
LogP5.95
Rot. Bonds5

About 2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]-5-isothiocyanatopyrimidine

2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]-5-isothiocyanatopyrimidine (PubChem CID 171432878) has the molecular formula C21H23N3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]-5-isothiocyanatopyrimidine.

Molecular Properties

Compound Name2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]-5-isothiocyanatopyrimidine
PubChem CID171432878
Molecular FormulaC21H23N3S
Molecular Weight349.50 g/mol
Exact Mass349.16
IUPAC Name2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]-5-isothiocyanatopyrimidine
SMILESS=C=Nc1cnc(-c2ccc(C3CCC(CC4CC4)CC3)cc2)nc1
InChIInChI=1S/C21H23N3S/c25-14-24-20-12-22-21(23-13-20)19-9-7-18(8-10-19)17-5-3-16(4-6-17)11-15-1-2-15/h7-10,12-13,15-17H,1-6,11H2
InChIKeyHJCFQDSFKDGAPT-UHFFFAOYSA-N
XLogP5.95
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]-5-isothiocyanatopyrimidine?
The IUPAC name of 2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]-5-isothiocyanatopyrimidine (CID 171432878) is 2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]-5-isothiocyanatopyrimidine.
What is the SMILES notation for 2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]-5-isothiocyanatopyrimidine?
The canonical SMILES for 2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]-5-isothiocyanatopyrimidine is S=C=Nc1cnc(-c2ccc(C3CCC(CC4CC4)CC3)cc2)nc1.
What is the InChIKey of 2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]-5-isothiocyanatopyrimidine?
The InChIKey is HJCFQDSFKDGAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3S/c25-14-24-20-12-22-21(23-13-20)19-9-7-18(8-10-19)17-5-3-16(4-6-17)11-15-1-2-15/h7-10,12-13,15-17H,1-6,11H2.
What are the key properties of 2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]-5-isothiocyanatopyrimidine?
2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]-5-isothiocyanatopyrimidine has a molecular weight of 349.50 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]-5-isothiocyanatopyrimidine is sourced from PubChem (CID 171432878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).