1-(3-bromo-2-pyridinyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea

C15H16BrN3OS — CID 19703420

IUPAC1-(3-bromo-2-pyridinyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2ncccc2Br)cc1
InChIInChI=1S/C15H16BrN3OS/c1-20-12-6-4-11(5-7-12)8-10-18-15(21)19-14-13(16)3-2-9-17-14/h2-7,9H,8,10H2,1H3,(H2,17,18,19,21)
InChIKeyQSZDQNDXBZWPIG-UHFFFAOYSA-N
MW366.28 g/mol
LogP3.38
Rot. Bonds5

About 1-(3-bromo-2-pyridinyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea

1-(3-bromo-2-pyridinyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea (PubChem CID 19703420) has the molecular formula C15H16BrN3OS and a molecular weight of 366.28 g/mol. Its IUPAC name is 1-(3-bromo-2-pyridinyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-bromo-2-pyridinyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
PubChem CID19703420
Molecular FormulaC15H16BrN3OS
Molecular Weight366.28 g/mol
Exact Mass365.02
IUPAC Name1-(3-bromo-2-pyridinyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2ncccc2Br)cc1
InChIInChI=1S/C15H16BrN3OS/c1-20-12-6-4-11(5-7-12)8-10-18-15(21)19-14-13(16)3-2-9-17-14/h2-7,9H,8,10H2,1H3,(H2,17,18,19,21)
InChIKeyQSZDQNDXBZWPIG-UHFFFAOYSA-N
XLogP3.38
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.38
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-bromo-2-pyridinyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea
CID 19703444
1-(3-bromo-2-pyridinyl)-3-[2-(3-fluoro-2-pyridinyl)ethyl]thiourea
CID 19704036
1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 43384732
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 19685990
1-(3-methyl-2-pyridinyl)-3-(2-naphthalen-2-ylethyl)thiourea
CID 19703669
1-[2-(2,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-pyridinyl)thiourea
CID 19703519
1-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 797368
1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea
CID 16553986
2-bromo-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 699177
1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 886944
1-(5-hydroxynaphthalen-1-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 18204601
3-amino-N-[2-(4-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 104740841

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-pyridinyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(3-bromo-2-pyridinyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea (CID 19703420) is 1-(3-bromo-2-pyridinyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-bromo-2-pyridinyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-bromo-2-pyridinyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea is COc1ccc(CCNC(=S)Nc2ncccc2Br)cc1.
What is the InChIKey of 1-(3-bromo-2-pyridinyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea?
The InChIKey is QSZDQNDXBZWPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3OS/c1-20-12-6-4-11(5-7-12)8-10-18-15(21)19-14-13(16)3-2-9-17-14/h2-7,9H,8,10H2,1H3,(H2,17,18,19,21).
What are the key properties of 1-(3-bromo-2-pyridinyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea?
1-(3-bromo-2-pyridinyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea has a molecular weight of 366.28 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-pyridinyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 19703420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).