1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea

C19H23BrN2O2S — CID 92524501

IUPAC1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc([C@H](C)NC(=S)Nc2cccc(Br)c2)cc1OCC
InChIInChI=1S/C19H23BrN2O2S/c1-4-23-17-10-9-14(11-18(17)24-5-2)13(3)21-19(25)22-16-8-6-7-15(20)12-16/h6-13H,4-5H2,1-3H3,(H2,21,22,25)/t13-/m0/s1
InChIKeyIYRGODWFXMEZHH-ZDUSSCGKSA-N
MW423.38 g/mol
LogP5.29
Rot. Bonds7

About 1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea

1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea (PubChem CID 92524501) has the molecular formula C19H23BrN2O2S and a molecular weight of 423.38 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
PubChem CID92524501
Molecular FormulaC19H23BrN2O2S
Molecular Weight423.38 g/mol
Exact Mass422.07
IUPAC Name1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc([C@H](C)NC(=S)Nc2cccc(Br)c2)cc1OCC
InChIInChI=1S/C19H23BrN2O2S/c1-4-23-17-10-9-14(11-18(17)24-5-2)13(3)21-19(25)22-16-8-6-7-15(20)12-16/h6-13H,4-5H2,1-3H3,(H2,21,22,25)/t13-/m0/s1
InChIKeyIYRGODWFXMEZHH-ZDUSSCGKSA-N
XLogP5.29
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.38
LogP ≤ 55.29
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-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea
CID 100743405
1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100742977
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100743053
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 133216947
1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea
CID 100667233
2-(3-bromophenyl)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]acetamide
CID 100701725
1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 7775056
1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 100743113
1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 100743634
1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea
CID 8654393
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 100743746
1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea
CID 133218028

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea (CID 92524501) is 1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea is CCOc1ccc([C@H](C)NC(=S)Nc2cccc(Br)c2)cc1OCC.
What is the InChIKey of 1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea?
The InChIKey is IYRGODWFXMEZHH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23BrN2O2S/c1-4-23-17-10-9-14(11-18(17)24-5-2)13(3)21-19(25)22-16-8-6-7-15(20)12-16/h6-13H,4-5H2,1-3H3,(H2,21,22,25)/t13-/m0/s1.
What are the key properties of 1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea?
1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea has a molecular weight of 423.38 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 92524501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).