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

C23H24N2OS2 — CID 100591769

IUPAC1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2ccc(CSc3ccccc3)cc2)cc1
InChIInChI=1S/C23H24N2OS2/c1-26-21-13-9-18(10-14-21)15-16-24-23(27)25-20-11-7-19(8-12-20)17-28-22-5-3-2-4-6-22/h2-14H,15-17H2,1H3,(H2,24,25,27)
InChIKeyDAEBKGJQBBFYFO-UHFFFAOYSA-N
MW408.59 g/mol
LogP5.52
Rot. Bonds8

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

1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (PubChem CID 100591769) has the molecular formula C23H24N2OS2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
PubChem CID100591769
Molecular FormulaC23H24N2OS2
Molecular Weight408.59 g/mol
Exact Mass408.13
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2ccc(CSc3ccccc3)cc2)cc1
InChIInChI=1S/C23H24N2OS2/c1-26-21-13-9-18(10-14-21)15-16-24-23(27)25-20-11-7-19(8-12-20)17-28-22-5-3-2-4-6-22/h2-14H,15-17H2,1H3,(H2,24,25,27)
InChIKeyDAEBKGJQBBFYFO-UHFFFAOYSA-N
XLogP5.52
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(4-methoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100652076
1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 1316504
2-(4-methoxyphenyl)sulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 28565140
1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100682404
1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100757178
1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 886944
1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100662034
1-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylphenyl)urea
CID 108867012
1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100749903
1-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 797368
N-methoxy-2-[4-(phenylsulfanylmethyl)phenyl]ethanamine
CID 143451412
1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea
CID 8680595

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (CID 100591769) is 1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is COc1ccc(CCNC(=S)Nc2ccc(CSc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The InChIKey is DAEBKGJQBBFYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2OS2/c1-26-21-13-9-18(10-14-21)15-16-24-23(27)25-20-11-7-19(8-12-20)17-28-22-5-3-2-4-6-22/h2-14H,15-17H2,1H3,(H2,24,25,27).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea has a molecular weight of 408.59 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is sourced from PubChem (CID 100591769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).