N-(3-phenylsulfanylpropyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide

C21H27N3O2S — CID 9156837

IUPACN-(3-phenylsulfanylpropyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
SMILESCC(C)NC(=O)NCc1ccc(C(=O)NCCCSc2ccccc2)cc1
InChIInChI=1S/C21H27N3O2S/c1-16(2)24-21(26)23-15-17-9-11-18(12-10-17)20(25)22-13-6-14-27-19-7-4-3-5-8-19/h3-5,7-12,16H,6,13-15H2,1-2H3,(H,22,25)(H2,23,24,26)
InChIKeyICSCHAPDZQMVIJ-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.81
Rot. Bonds9

About N-(3-phenylsulfanylpropyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide

N-(3-phenylsulfanylpropyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide (PubChem CID 9156837) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-(3-phenylsulfanylpropyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-(3-phenylsulfanylpropyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
PubChem CID9156837
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-(3-phenylsulfanylpropyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
SMILESCC(C)NC(=O)NCc1ccc(C(=O)NCCCSc2ccccc2)cc1
InChIInChI=1S/C21H27N3O2S/c1-16(2)24-21(26)23-15-17-9-11-18(12-10-17)20(25)22-13-6-14-27-19-7-4-3-5-8-19/h3-5,7-12,16H,6,13-15H2,1-2H3,(H,22,25)(H2,23,24,26)
InChIKeyICSCHAPDZQMVIJ-UHFFFAOYSA-N
XLogP3.81
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.81
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

1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea
CID 40727881
4-(methylsulfonylmethyl)-N-(3-phenylsulfanylpropyl)benzamide
CID 26352356
1-(2-phenylsulfanylethyl)-3-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]urea
CID 86994127
N-ethyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9207204
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9369212
4-(dimethylamino)-N-(3-phenylsulfanylpropyl)benzamide
CID 24686106
N-[3-(4-fluorophenyl)sulfanylpropyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55821516
N-[2-(2-fluorophenoxy)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9425271
N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 47116390
4-[(propan-2-ylcarbamoylamino)methyl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 9472075
N-(3-phenylsulfanylpropyl)naphthalene-2-carboxamide
CID 26352441
N,N-dimethyl-4-[(2-phenylsulfanylethylcarbamoylamino)methyl]benzamide
CID 86994126

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylsulfanylpropyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide?
The IUPAC name of N-(3-phenylsulfanylpropyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide (CID 9156837) is N-(3-phenylsulfanylpropyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide.
What is the SMILES notation for N-(3-phenylsulfanylpropyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide?
The canonical SMILES for N-(3-phenylsulfanylpropyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide is CC(C)NC(=O)NCc1ccc(C(=O)NCCCSc2ccccc2)cc1.
What is the InChIKey of N-(3-phenylsulfanylpropyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide?
The InChIKey is ICSCHAPDZQMVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-16(2)24-21(26)23-15-17-9-11-18(12-10-17)20(25)22-13-6-14-27-19-7-4-3-5-8-19/h3-5,7-12,16H,6,13-15H2,1-2H3,(H,22,25)(H2,23,24,26).
What are the key properties of N-(3-phenylsulfanylpropyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide?
N-(3-phenylsulfanylpropyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide has a molecular weight of 385.53 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylsulfanylpropyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide is sourced from PubChem (CID 9156837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).