(E)-3-(1,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enethioamide

C27H28N2S — CID 23051264

IUPAC(E)-3-(1,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enethioamide
SMILESS=C(/C=C/C1(c2ccccc2)CC1c1ccccc1)NCCCCc1cccnc1
InChIInChI=1S/C27H28N2S/c30-26(29-19-8-7-10-22-11-9-18-28-21-22)16-17-27(24-14-5-2-6-15-24)20-25(27)23-12-3-1-4-13-23/h1-6,9,11-18,21,25H,7-8,10,19-20H2,(H,29,30)/b17-16+
InChIKeyKQNQQQUSJNRKNR-WUKNDPDISA-N
MW412.60 g/mol
LogP6.00
Rot. Bonds9

About (E)-3-(1,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enethioamide

(E)-3-(1,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enethioamide (PubChem CID 23051264) has the molecular formula C27H28N2S and a molecular weight of 412.60 g/mol. Its IUPAC name is (E)-3-(1,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(1,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enethioamide
PubChem CID23051264
Molecular FormulaC27H28N2S
Molecular Weight412.60 g/mol
Exact Mass412.20
IUPAC Name(E)-3-(1,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enethioamide
SMILESS=C(/C=C/C1(c2ccccc2)CC1c1ccccc1)NCCCCc1cccnc1
InChIInChI=1S/C27H28N2S/c30-26(29-19-8-7-10-22-11-9-18-28-21-22)16-17-27(24-14-5-2-6-15-24)20-25(27)23-12-3-1-4-13-23/h1-6,9,11-18,21,25H,7-8,10,19-20H2,(H,29,30)/b17-16+
InChIKeyKQNQQQUSJNRKNR-WUKNDPDISA-N
XLogP6.00
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 14347611
3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)propanamide
CID 15017990
(2Z)-5,5-diphenyl-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
CID 14347364
3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 57188979
N-(4-pyridin-3-ylbutyl)pyridine-3-carboxamide
CID 110661295
methyl N-(4-pyridin-3-ylbutyl)carbamate
CID 110661300
2-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)acetamide
CID 54241832
N-(2-phenylethyl)-4-pyridin-3-ylbutanamide
CID 110410890
3-[(1S,2S)-2-pentyl-2-thiophen-3-ylcyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 22840497
N-methyl-14-pyridin-3-yltetradecan-1-amine
CID 11001217
(1R)-2,2-diphenyl-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 683234
2,2-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)cyclopropane-1-carboxamide
CID 23051246

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enethioamide?
The IUPAC name of (E)-3-(1,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enethioamide (CID 23051264) is (E)-3-(1,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enethioamide.
What is the SMILES notation for (E)-3-(1,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enethioamide?
The canonical SMILES for (E)-3-(1,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enethioamide is S=C(/C=C/C1(c2ccccc2)CC1c1ccccc1)NCCCCc1cccnc1.
What is the InChIKey of (E)-3-(1,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enethioamide?
The InChIKey is KQNQQQUSJNRKNR-WUKNDPDISA-N. The full InChI is InChI=1S/C27H28N2S/c30-26(29-19-8-7-10-22-11-9-18-28-21-22)16-17-27(24-14-5-2-6-15-24)20-25(27)23-12-3-1-4-13-23/h1-6,9,11-18,21,25H,7-8,10,19-20H2,(H,29,30)/b17-16+.
What are the key properties of (E)-3-(1,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enethioamide?
(E)-3-(1,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enethioamide has a molecular weight of 412.60 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enethioamide is sourced from PubChem (CID 23051264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).