1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea

C28H34N4O2S2 — CID 16553986

IUPAC1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea
SMILESCOc1ccc(CCNC(=S)NCc2cccc(CNC(=S)NCCc3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C28H34N4O2S2/c1-33-25-10-6-21(7-11-25)14-16-29-27(35)31-19-23-4-3-5-24(18-23)20-32-28(36)30-17-15-22-8-12-26(34-2)13-9-22/h3-13,18H,14-17,19-20H2,1-2H3,(H2,29,31,35)(H2,30,32,36)
InChIKeyMZIFDUXLZPCBQD-UHFFFAOYSA-N
MW522.74 g/mol
LogP4.12
Rot. Bonds12

About 1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea

1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea (PubChem CID 16553986) has the molecular formula C28H34N4O2S2 and a molecular weight of 522.74 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea
PubChem CID16553986
Molecular FormulaC28H34N4O2S2
Molecular Weight522.74 g/mol
Exact Mass522.21
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea
SMILESCOc1ccc(CCNC(=S)NCc2cccc(CNC(=S)NCCc3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C28H34N4O2S2/c1-33-25-10-6-21(7-11-25)14-16-29-27(35)31-19-23-4-3-5-24(18-23)20-32-28(36)30-17-15-22-8-12-26(34-2)13-9-22/h3-13,18H,14-17,19-20H2,1-2H3,(H2,29,31,35)(H2,30,32,36)
InChIKeyMZIFDUXLZPCBQD-UHFFFAOYSA-N
XLogP4.12
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.74
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea with MolForge

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-N'-[(3-methylphenyl)methyl]oxamide
CID 108984688
1-[2-(4-methoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 51290894
1-(5-hydroxynaphthalen-1-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 18204601
1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 886944
1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108898814
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108898465
1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 43384732
2-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 2063770
1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065
1-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 797368
1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]thiourea
CID 15713918
1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 8678641

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea (CID 16553986) is 1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea is COc1ccc(CCNC(=S)NCc2cccc(CNC(=S)NCCc3ccc(OC)cc3)c2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea?
The InChIKey is MZIFDUXLZPCBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2S2/c1-33-25-10-6-21(7-11-25)14-16-29-27(35)31-19-23-4-3-5-24(18-23)20-32-28(36)30-17-15-22-8-12-26(34-2)13-9-22/h3-13,18H,14-17,19-20H2,1-2H3,(H2,29,31,35)(H2,30,32,36).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea?
1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea has a molecular weight of 522.74 g/mol, XLogP of 4.12, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea is sourced from PubChem (CID 16553986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).