1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea

C17H19BrN2O3S — CID 100666392

IUPAC1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(Br)cc2)c(OC)c1OC
InChIInChI=1S/C17H19BrN2O3S/c1-21-14-9-4-11(15(22-2)16(14)23-3)10-19-17(24)20-13-7-5-12(18)6-8-13/h4-9H,10H2,1-3H3,(H2,19,20,24)
InChIKeyZTZGWOLKHGDZQW-UHFFFAOYSA-N
MW411.32 g/mol
LogP3.96
Rot. Bonds6

About 1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea

1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea (PubChem CID 100666392) has the molecular formula C17H19BrN2O3S and a molecular weight of 411.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
PubChem CID100666392
Molecular FormulaC17H19BrN2O3S
Molecular Weight411.32 g/mol
Exact Mass410.03
IUPAC Name1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(Br)cc2)c(OC)c1OC
InChIInChI=1S/C17H19BrN2O3S/c1-21-14-9-4-11(15(22-2)16(14)23-3)10-19-17(24)20-13-7-5-12(18)6-8-13/h4-9H,10H2,1-3H3,(H2,19,20,24)
InChIKeyZTZGWOLKHGDZQW-UHFFFAOYSA-N
XLogP3.96
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 53.96
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-pyridin-3-yl-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100667143
1-(3-fluorophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100666572
4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]aniline;oxalic acid
CID 171154855
1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100667189
ethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate
CID 100666887
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100667015
N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 18425632
1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 3836543
1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649583
4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide
CID 94639528
5-chloro-N-[(2,3,4-trimethoxyphenyl)methyl]furan-2-carboxamide
CID 86925580
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3659335

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea (CID 100666392) is 1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)Nc2ccc(Br)cc2)c(OC)c1OC.
What is the InChIKey of 1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
The InChIKey is ZTZGWOLKHGDZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3S/c1-21-14-9-4-11(15(22-2)16(14)23-3)10-19-17(24)20-13-7-5-12(18)6-8-13/h4-9H,10H2,1-3H3,(H2,19,20,24).
What are the key properties of 1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea has a molecular weight of 411.32 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 100666392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).