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

C18H21BrN2O2S — CID 100667233

IUPAC1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea
SMILESCCOc1ccc(CNC(=S)Nc2cccc(Br)c2)cc1OCC
InChIInChI=1S/C18H21BrN2O2S/c1-3-22-16-9-8-13(10-17(16)23-4-2)12-20-18(24)21-15-7-5-6-14(19)11-15/h5-11H,3-4,12H2,1-2H3,(H2,20,21,24)
InChIKeyRWIRRZQYYVQVHH-UHFFFAOYSA-N
MW409.35 g/mol
LogP4.73
Rot. Bonds7

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

1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea (PubChem CID 100667233) has the molecular formula C18H21BrN2O2S and a molecular weight of 409.35 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea
PubChem CID100667233
Molecular FormulaC18H21BrN2O2S
Molecular Weight409.35 g/mol
Exact Mass408.05
IUPAC Name1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea
SMILESCCOc1ccc(CNC(=S)Nc2cccc(Br)c2)cc1OCC
InChIInChI=1S/C18H21BrN2O2S/c1-3-22-16-9-8-13(10-17(16)23-4-2)12-20-18(24)21-15-7-5-6-14(19)11-15/h5-11H,3-4,12H2,1-2H3,(H2,20,21,24)
InChIKeyRWIRRZQYYVQVHH-UHFFFAOYSA-N
XLogP4.73
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 54.73
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-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea
CID 100747920
1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea
CID 100667469
1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 92524501
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea
CID 8659242
1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100667421
1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea
CID 100633173
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100747955
1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 5153277
1-[(3,4-diethoxyphenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea
CID 100667911
1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea
CID 100748089
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methylphenyl)thiourea
CID 19344175
1-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-methylmethanamine
CID 60882964

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea (CID 100667233) is 1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea is CCOc1ccc(CNC(=S)Nc2cccc(Br)c2)cc1OCC.
What is the InChIKey of 1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea?
The InChIKey is RWIRRZQYYVQVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2S/c1-3-22-16-9-8-13(10-17(16)23-4-2)12-20-18(24)21-15-7-5-6-14(19)11-15/h5-11H,3-4,12H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea?
1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea has a molecular weight of 409.35 g/mol, XLogP of 4.73, 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-[(3,4-diethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 100667233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).