2-[2-methyl-3-[(2-propylimidazol-1-yl)methyl]phenyl]sulfanylethyl N-phenylcarbamate

C23H27N3O2S — CID 10112190

IUPAC2-[2-methyl-3-[(2-propylimidazol-1-yl)methyl]phenyl]sulfanylethyl N-phenylcarbamate
SMILESCCCc1nccn1Cc1cccc(SCCOC(=O)Nc2ccccc2)c1C
InChIInChI=1S/C23H27N3O2S/c1-3-8-22-24-13-14-26(22)17-19-9-7-12-21(18(19)2)29-16-15-28-23(27)25-20-10-5-4-6-11-20/h4-7,9-14H,3,8,15-17H2,1-2H3,(H,25,27)
InChIKeyNRMQQKAPXURDRR-UHFFFAOYSA-N
MW409.56 g/mol
LogP5.53
Rot. Bonds9

About 2-[2-methyl-3-[(2-propylimidazol-1-yl)methyl]phenyl]sulfanylethyl N-phenylcarbamate

2-[2-methyl-3-[(2-propylimidazol-1-yl)methyl]phenyl]sulfanylethyl N-phenylcarbamate (PubChem CID 10112190) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[2-methyl-3-[(2-propylimidazol-1-yl)methyl]phenyl]sulfanylethyl N-phenylcarbamate.

Molecular Properties

Compound Name2-[2-methyl-3-[(2-propylimidazol-1-yl)methyl]phenyl]sulfanylethyl N-phenylcarbamate
PubChem CID10112190
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-[2-methyl-3-[(2-propylimidazol-1-yl)methyl]phenyl]sulfanylethyl N-phenylcarbamate
SMILESCCCc1nccn1Cc1cccc(SCCOC(=O)Nc2ccccc2)c1C
InChIInChI=1S/C23H27N3O2S/c1-3-8-22-24-13-14-26(22)17-19-9-7-12-21(18(19)2)29-16-15-28-23(27)25-20-10-5-4-6-11-20/h4-7,9-14H,3,8,15-17H2,1-2H3,(H,25,27)
InChIKeyNRMQQKAPXURDRR-UHFFFAOYSA-N
XLogP5.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[(2-propylimidazol-1-yl)methyl]phenyl]sulfanylethyl N-phenylcarbamate?
The IUPAC name of 2-[2-methyl-3-[(2-propylimidazol-1-yl)methyl]phenyl]sulfanylethyl N-phenylcarbamate (CID 10112190) is 2-[2-methyl-3-[(2-propylimidazol-1-yl)methyl]phenyl]sulfanylethyl N-phenylcarbamate.
What is the SMILES notation for 2-[2-methyl-3-[(2-propylimidazol-1-yl)methyl]phenyl]sulfanylethyl N-phenylcarbamate?
The canonical SMILES for 2-[2-methyl-3-[(2-propylimidazol-1-yl)methyl]phenyl]sulfanylethyl N-phenylcarbamate is CCCc1nccn1Cc1cccc(SCCOC(=O)Nc2ccccc2)c1C.
What is the InChIKey of 2-[2-methyl-3-[(2-propylimidazol-1-yl)methyl]phenyl]sulfanylethyl N-phenylcarbamate?
The InChIKey is NRMQQKAPXURDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-3-8-22-24-13-14-26(22)17-19-9-7-12-21(18(19)2)29-16-15-28-23(27)25-20-10-5-4-6-11-20/h4-7,9-14H,3,8,15-17H2,1-2H3,(H,25,27).
What are the key properties of 2-[2-methyl-3-[(2-propylimidazol-1-yl)methyl]phenyl]sulfanylethyl N-phenylcarbamate?
2-[2-methyl-3-[(2-propylimidazol-1-yl)methyl]phenyl]sulfanylethyl N-phenylcarbamate has a molecular weight of 409.56 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[(2-propylimidazol-1-yl)methyl]phenyl]sulfanylethyl N-phenylcarbamate is sourced from PubChem (CID 10112190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).