2-butylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide

C22H29N3O2S — CID 55963010

IUPAC2-butylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide
SMILESCCCCSC(C)C(=O)NC(C)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H29N3O2S/c1-4-5-15-28-17(3)21(26)23-16(2)18-11-13-20(14-12-18)25-22(27)24-19-9-7-6-8-10-19/h6-14,16-17H,4-5,15H2,1-3H3,(H,23,26)(H2,24,25,27)
InChIKeyMBNKLRDXCYQSHS-UHFFFAOYSA-N
MW399.56 g/mol
LogP5.43
Rot. Bonds9

About 2-butylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide

2-butylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide (PubChem CID 55963010) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-butylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide
PubChem CID55963010
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name2-butylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide
SMILESCCCCSC(C)C(=O)NC(C)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H29N3O2S/c1-4-5-15-28-17(3)21(26)23-16(2)18-11-13-20(14-12-18)25-22(27)24-19-9-7-6-8-10-19/h6-14,16-17H,4-5,15H2,1-3H3,(H,23,26)(H2,24,25,27)
InChIKeyMBNKLRDXCYQSHS-UHFFFAOYSA-N
XLogP5.43
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butylsulfanyl-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 134037901
(2S)-2-amino-4-methylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide
CID 119288564
1-butyl-6-oxo-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyridazine-3-carboxamide
CID 60513317
4-(methylamino)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide
CID 119721996
(2R)-2-(phenylcarbamoylamino)-N-[(1S)-1-phenylethyl]pentanamide
CID 7218963
(2R)-2-butylsulfanyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 94677261
2-butylsulfanyl-N-(4-ethylsulfonylphenyl)propanamide
CID 60546759
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylurea
CID 27868374
2-butylsulfanyl-N-(2-methylsulfanylphenyl)propanamide
CID 78762081
1-phenyl-3-[4-[(1R)-1-[(4-sulfamoylphenyl)carbamoylamino]ethyl]phenyl]urea
CID 52504623
2-butylsulfanyl-N-(2-phenylphenyl)propanamide
CID 112781235
3-(4-methoxyphenyl)sulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide
CID 55729504

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide?
The IUPAC name of 2-butylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide (CID 55963010) is 2-butylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide.
What is the SMILES notation for 2-butylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide?
The canonical SMILES for 2-butylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide is CCCCSC(C)C(=O)NC(C)c1ccc(NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 2-butylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide?
The InChIKey is MBNKLRDXCYQSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-4-5-15-28-17(3)21(26)23-16(2)18-11-13-20(14-12-18)25-22(27)24-19-9-7-6-8-10-19/h6-14,16-17H,4-5,15H2,1-3H3,(H,23,26)(H2,24,25,27).
What are the key properties of 2-butylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide?
2-butylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide has a molecular weight of 399.56 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide is sourced from PubChem (CID 55963010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).