1-(4-methoxyphenyl)-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]thiourea

C31H30N2O2S — CID 118887605

IUPAC1-(4-methoxyphenyl)-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]thiourea
SMILESCOc1ccc(NC(=S)NCC/C(=C(\c2ccccc2)c2ccc(OC)cc2)c2ccccc2)cc1
InChIInChI=1S/C31H30N2O2S/c1-34-27-17-13-25(14-18-27)30(24-11-7-4-8-12-24)29(23-9-5-3-6-10-23)21-22-32-31(36)33-26-15-19-28(35-2)20-16-26/h3-20H,21-22H2,1-2H3,(H2,32,33,36)/b30-29-
InChIKeyFTCHMWWSSMVVQZ-FLWNBWAVSA-N
MW494.66 g/mol
LogP7.04
Rot. Bonds9

About 1-(4-methoxyphenyl)-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]thiourea

1-(4-methoxyphenyl)-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]thiourea (PubChem CID 118887605) has the molecular formula C31H30N2O2S and a molecular weight of 494.66 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]thiourea
PubChem CID118887605
Molecular FormulaC31H30N2O2S
Molecular Weight494.66 g/mol
Exact Mass494.20
IUPAC Name1-(4-methoxyphenyl)-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]thiourea
SMILESCOc1ccc(NC(=S)NCC/C(=C(\c2ccccc2)c2ccc(OC)cc2)c2ccccc2)cc1
InChIInChI=1S/C31H30N2O2S/c1-34-27-17-13-25(14-18-27)30(24-11-7-4-8-12-24)29(23-9-5-3-6-10-23)21-22-32-31(36)33-26-15-19-28(35-2)20-16-26/h3-20H,21-22H2,1-2H3,(H2,32,33,36)/b30-29-
InChIKeyFTCHMWWSSMVVQZ-FLWNBWAVSA-N
XLogP7.04
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-benzyl-N-[4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]oxamide
CID 130276115
N-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]pyrrolidine-1-carbothioamide
CID 118887746
1-benzyl-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]urea
CID 118873032
N'-cyclohexyl-N-[4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]oxamide
CID 130275872
(Z)-7-(4-methoxyphenyl)-1,6,7-triphenylhept-6-ene-2-thione
CID 158143687
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100591769
N-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]-2-morpholin-4-yl-2-oxoacetamide
CID 118873019
1-[2-(2-methoxyphenoxy)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8680445
N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide
CID 32527019
4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide
CID 12778974
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]thiourea (CID 118887605) is 1-(4-methoxyphenyl)-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]thiourea is COc1ccc(NC(=S)NCC/C(=C(\c2ccccc2)c2ccc(OC)cc2)c2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]thiourea?
The InChIKey is FTCHMWWSSMVVQZ-FLWNBWAVSA-N. The full InChI is InChI=1S/C31H30N2O2S/c1-34-27-17-13-25(14-18-27)30(24-11-7-4-8-12-24)29(23-9-5-3-6-10-23)21-22-32-31(36)33-26-15-19-28(35-2)20-16-26/h3-20H,21-22H2,1-2H3,(H2,32,33,36)/b30-29-.
What are the key properties of 1-(4-methoxyphenyl)-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]thiourea?
1-(4-methoxyphenyl)-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]thiourea has a molecular weight of 494.66 g/mol, XLogP of 7.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]thiourea is sourced from PubChem (CID 118887605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).