1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)thiourea

C23H24N2O2S2 — CID 19677683

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)thiourea
SMILESCOc1ccc(CCNC(=S)Nc2ccccc2Sc2ccccc2)cc1OC
InChIInChI=1S/C23H24N2O2S2/c1-26-20-13-12-17(16-21(20)27-2)14-15-24-23(28)25-19-10-6-7-11-22(19)29-18-8-4-3-5-9-18/h3-13,16H,14-15H2,1-2H3,(H2,24,25,28)
InChIKeyDNKWRBZJUGFJQX-UHFFFAOYSA-N
MW424.59 g/mol
LogP5.38
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)thiourea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)thiourea (PubChem CID 19677683) has the molecular formula C23H24N2O2S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)thiourea
PubChem CID19677683
Molecular FormulaC23H24N2O2S2
Molecular Weight424.59 g/mol
Exact Mass424.13
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)thiourea
SMILESCOc1ccc(CCNC(=S)Nc2ccccc2Sc2ccccc2)cc1OC
InChIInChI=1S/C23H24N2O2S2/c1-26-20-13-12-17(16-21(20)27-2)14-15-24-23(28)25-19-10-6-7-11-22(19)29-18-8-4-3-5-9-18/h3-13,16H,14-15H2,1-2H3,(H2,24,25,28)
InChIKeyDNKWRBZJUGFJQX-UHFFFAOYSA-N
XLogP5.38
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19677496
1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea
CID 19677668
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
CID 48553603
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100703277
N'-(2-carbamoylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 108506282
2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-phenylsulfanylphenyl)propanamide
CID 43876035
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 11222686
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 8683712
1-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 797368
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3611991

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)thiourea (CID 19677683) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)thiourea is COc1ccc(CCNC(=S)Nc2ccccc2Sc2ccccc2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)thiourea?
The InChIKey is DNKWRBZJUGFJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S2/c1-26-20-13-12-17(16-21(20)27-2)14-15-24-23(28)25-19-10-6-7-11-22(19)29-18-8-4-3-5-9-18/h3-13,16H,14-15H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)thiourea has a molecular weight of 424.59 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)thiourea is sourced from PubChem (CID 19677683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).