1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(4-chloro-2-methylphenyl)thiourea

C17H18BrClN2OS — CID 3456142

IUPAC1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(4-chloro-2-methylphenyl)thiourea
SMILESCOc1ccc(Br)cc1CCNC(=S)Nc1ccc(Cl)cc1C
InChIInChI=1S/C17H18BrClN2OS/c1-11-9-14(19)4-5-15(11)21-17(23)20-8-7-12-10-13(18)3-6-16(12)22-2/h3-6,9-10H,7-8H2,1-2H3,(H2,20,21,23)
InChIKeyYOPUGDYRGVVKKA-UHFFFAOYSA-N
MW413.77 g/mol
LogP4.95
Rot. Bonds5

About 1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(4-chloro-2-methylphenyl)thiourea

1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(4-chloro-2-methylphenyl)thiourea (PubChem CID 3456142) has the molecular formula C17H18BrClN2OS and a molecular weight of 413.77 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(4-chloro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(4-chloro-2-methylphenyl)thiourea
PubChem CID3456142
Molecular FormulaC17H18BrClN2OS
Molecular Weight413.77 g/mol
Exact Mass412.00
IUPAC Name1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(4-chloro-2-methylphenyl)thiourea
SMILESCOc1ccc(Br)cc1CCNC(=S)Nc1ccc(Cl)cc1C
InChIInChI=1S/C17H18BrClN2OS/c1-11-9-14(19)4-5-15(11)21-17(23)20-8-7-12-10-13(18)3-6-16(12)22-2/h3-6,9-10H,7-8H2,1-2H3,(H2,20,21,23)
InChIKeyYOPUGDYRGVVKKA-UHFFFAOYSA-N
XLogP4.95
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.77
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea
CID 4669221
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-methylpropanamide
CID 110788017
methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate
CID 115142532
2-(5-chloro-2-methoxyphenyl)ethylcarbamic acid
CID 115171089
1-(4-chloro-2-methylphenyl)-3-(2-thiophen-2-ylethyl)thiourea
CID 3413685
1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea
CID 3482975
4-bromo-N-(4-chloro-2-methylphenyl)-2-methoxybenzamide
CID 78987495
1-(4-bromo-2-methylphenyl)-3-ethylthiourea
CID 8682351
4-bromo-2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
CID 43410874
1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 16798357
methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate
CID 8682365
1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea
CID 3421274

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(4-chloro-2-methylphenyl)thiourea?
The IUPAC name of 1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(4-chloro-2-methylphenyl)thiourea (CID 3456142) is 1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(4-chloro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(4-chloro-2-methylphenyl)thiourea?
The canonical SMILES for 1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(4-chloro-2-methylphenyl)thiourea is COc1ccc(Br)cc1CCNC(=S)Nc1ccc(Cl)cc1C.
What is the InChIKey of 1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(4-chloro-2-methylphenyl)thiourea?
The InChIKey is YOPUGDYRGVVKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN2OS/c1-11-9-14(19)4-5-15(11)21-17(23)20-8-7-12-10-13(18)3-6-16(12)22-2/h3-6,9-10H,7-8H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(4-chloro-2-methylphenyl)thiourea?
1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(4-chloro-2-methylphenyl)thiourea has a molecular weight of 413.77 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-(4-chloro-2-methylphenyl)thiourea is sourced from PubChem (CID 3456142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).