N-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]pyrrolidine-1-carbothioamide

C28H30N2OS — CID 118887746

IUPACN-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]pyrrolidine-1-carbothioamide
SMILESCOc1ccc(/C(=C(/CCNC(=S)N2CCCC2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H30N2OS/c1-31-25-16-14-24(15-17-25)27(23-12-6-3-7-13-23)26(22-10-4-2-5-11-22)18-19-29-28(32)30-20-8-9-21-30/h2-7,10-17H,8-9,18-21H2,1H3,(H,29,32)/b27-26-
InChIKeyRMUIQQVPCIBRDQ-RQZHXJHFSA-N
MW442.63 g/mol
LogP6.01
Rot. Bonds7

About N-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]pyrrolidine-1-carbothioamide

N-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]pyrrolidine-1-carbothioamide (PubChem CID 118887746) has the molecular formula C28H30N2OS and a molecular weight of 442.63 g/mol. Its IUPAC name is N-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]pyrrolidine-1-carbothioamide
PubChem CID118887746
Molecular FormulaC28H30N2OS
Molecular Weight442.63 g/mol
Exact Mass442.21
IUPAC NameN-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]pyrrolidine-1-carbothioamide
SMILESCOc1ccc(/C(=C(/CCNC(=S)N2CCCC2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H30N2OS/c1-31-25-16-14-24(15-17-25)27(23-12-6-3-7-13-23)26(22-10-4-2-5-11-22)18-19-29-28(32)30-20-8-9-21-30/h2-7,10-17H,8-9,18-21H2,1H3,(H,29,32)/b27-26-
InChIKeyRMUIQQVPCIBRDQ-RQZHXJHFSA-N
XLogP6.01
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]thiourea
CID 118887605
N-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]-2-morpholin-4-yl-2-oxoacetamide
CID 118873019
N'-cyclohexyl-N-[4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]oxamide
CID 130275872
N'-benzyl-N-[4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]oxamide
CID 130276115
1-benzyl-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]urea
CID 118873032
N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
CID 4683668
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
(Z)-7-(4-methoxyphenyl)-1,6,7-triphenylhept-6-ene-2-thione
CID 158143687
4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 833404
1-[(Z)-1,2-diphenylbut-1-enyl]-4-methoxybenzene;ethane
CID 170597875
1-(111C)methoxy-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene
CID 46934876
6,6-bis(4-methoxyphenyl)-5-phenylhex-5-enenitrile
CID 101266071

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]pyrrolidine-1-carbothioamide?
The IUPAC name of N-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]pyrrolidine-1-carbothioamide (CID 118887746) is N-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]pyrrolidine-1-carbothioamide?
The canonical SMILES for N-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]pyrrolidine-1-carbothioamide is COc1ccc(/C(=C(/CCNC(=S)N2CCCC2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]pyrrolidine-1-carbothioamide?
The InChIKey is RMUIQQVPCIBRDQ-RQZHXJHFSA-N. The full InChI is InChI=1S/C28H30N2OS/c1-31-25-16-14-24(15-17-25)27(23-12-6-3-7-13-23)26(22-10-4-2-5-11-22)18-19-29-28(32)30-20-8-9-21-30/h2-7,10-17H,8-9,18-21H2,1H3,(H,29,32)/b27-26-.
What are the key properties of N-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]pyrrolidine-1-carbothioamide?
N-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]pyrrolidine-1-carbothioamide has a molecular weight of 442.63 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]pyrrolidine-1-carbothioamide is sourced from PubChem (CID 118887746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).