3-[4-(benzoylcarbamoylamino)phenyl]sulfanyl-N-prop-2-enylbenzamide

C24H21N3O3S — CID 44569258

IUPAC3-[4-(benzoylcarbamoylamino)phenyl]sulfanyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(Sc2ccc(NC(=O)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C24H21N3O3S/c1-2-15-25-22(28)18-9-6-10-21(16-18)31-20-13-11-19(12-14-20)26-24(30)27-23(29)17-7-4-3-5-8-17/h2-14,16H,1,15H2,(H,25,28)(H2,26,27,29,30)
InChIKeyNMKDKYVBOTXSNH-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.72
Rot. Bonds7

About 3-[4-(benzoylcarbamoylamino)phenyl]sulfanyl-N-prop-2-enylbenzamide

3-[4-(benzoylcarbamoylamino)phenyl]sulfanyl-N-prop-2-enylbenzamide (PubChem CID 44569258) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-[4-(benzoylcarbamoylamino)phenyl]sulfanyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-[4-(benzoylcarbamoylamino)phenyl]sulfanyl-N-prop-2-enylbenzamide
PubChem CID44569258
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name3-[4-(benzoylcarbamoylamino)phenyl]sulfanyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(Sc2ccc(NC(=O)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C24H21N3O3S/c1-2-15-25-22(28)18-9-6-10-21(16-18)31-20-13-11-19(12-14-20)26-24(30)27-23(29)17-7-4-3-5-8-17/h2-14,16H,1,15H2,(H,25,28)(H2,26,27,29,30)
InChIKeyNMKDKYVBOTXSNH-UHFFFAOYSA-N
XLogP4.72
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea
CID 4050278
3-Acetamido-N-[(4-methylphenyl)methyl]-4-[(4-methylphenyl)sulfanyl]benzamide
CID 4306612
N-(10-Benzyl-11-oxo-10,11-dihydrodibenzo[B,F][1,4]thiazepin-8-YL)-N'-isopentylurea
CID 16011722
1-(2-Fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 16016653
1-(3-Methylbutyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 16016661
N-(3-ethylphenyl)-N'-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)urea
CID 16016683
1-Butyl-1-ethyl-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 16016965
4-acetamido-N-(3-phenylsulfanylpropyl)benzamide
CID 24686181
Benzanilide, 2'-benzoylthio-
CID 13977
Benzanilide, 4'-sulfanilyl-
CID 208621
3-acetamido-N-benzyl-4-(4-methylphenyl)sulfanylbenzamide
CID 4304119
1-(5-Methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propan-2-ylurea
CID 16016659

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzoylcarbamoylamino)phenyl]sulfanyl-N-prop-2-enylbenzamide?
The IUPAC name of 3-[4-(benzoylcarbamoylamino)phenyl]sulfanyl-N-prop-2-enylbenzamide (CID 44569258) is 3-[4-(benzoylcarbamoylamino)phenyl]sulfanyl-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-[4-(benzoylcarbamoylamino)phenyl]sulfanyl-N-prop-2-enylbenzamide?
The canonical SMILES for 3-[4-(benzoylcarbamoylamino)phenyl]sulfanyl-N-prop-2-enylbenzamide is C=CCNC(=O)c1cccc(Sc2ccc(NC(=O)NC(=O)c3ccccc3)cc2)c1.
What is the InChIKey of 3-[4-(benzoylcarbamoylamino)phenyl]sulfanyl-N-prop-2-enylbenzamide?
The InChIKey is NMKDKYVBOTXSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-2-15-25-22(28)18-9-6-10-21(16-18)31-20-13-11-19(12-14-20)26-24(30)27-23(29)17-7-4-3-5-8-17/h2-14,16H,1,15H2,(H,25,28)(H2,26,27,29,30).
What are the key properties of 3-[4-(benzoylcarbamoylamino)phenyl]sulfanyl-N-prop-2-enylbenzamide?
3-[4-(benzoylcarbamoylamino)phenyl]sulfanyl-N-prop-2-enylbenzamide has a molecular weight of 431.52 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzoylcarbamoylamino)phenyl]sulfanyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 44569258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).