1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea

C21H21BrN2S — CID 100757156

IUPAC1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
SMILESCc1cc(NC(=S)NCCCc2cccc3ccccc23)ccc1Br
InChIInChI=1S/C21H21BrN2S/c1-15-14-18(11-12-20(15)22)24-21(25)23-13-5-9-17-8-4-7-16-6-2-3-10-19(16)17/h2-4,6-8,10-12,14H,5,9,13H2,1H3,(H2,23,24,25)
InChIKeyPTMWQZYHWOVIRM-UHFFFAOYSA-N
MW413.38 g/mol
LogP5.83
Rot. Bonds5

About 1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea

1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea (PubChem CID 100757156) has the molecular formula C21H21BrN2S and a molecular weight of 413.38 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
PubChem CID100757156
Molecular FormulaC21H21BrN2S
Molecular Weight413.38 g/mol
Exact Mass412.06
IUPAC Name1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
SMILESCc1cc(NC(=S)NCCCc2cccc3ccccc23)ccc1Br
InChIInChI=1S/C21H21BrN2S/c1-15-14-18(11-12-20(15)22)24-21(25)23-13-5-9-17-8-4-7-16-6-2-3-10-19(16)17/h2-4,6-8,10-12,14H,5,9,13H2,1H3,(H2,23,24,25)
InChIKeyPTMWQZYHWOVIRM-UHFFFAOYSA-N
XLogP5.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.38
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea
CID 100613394
1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757098
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757202
1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756624
1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100757178
1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591089
1-(4-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
CID 3803335
ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate
CID 3684881
1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 100616502
1-(3-methoxy-2-pyridinyl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757431
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
CID 100753254

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea (CID 100757156) is 1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea is Cc1cc(NC(=S)NCCCc2cccc3ccccc23)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea?
The InChIKey is PTMWQZYHWOVIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2S/c1-15-14-18(11-12-20(15)22)24-21(25)23-13-5-9-17-8-4-7-16-6-2-3-10-19(16)17/h2-4,6-8,10-12,14H,5,9,13H2,1H3,(H2,23,24,25).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea?
1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea has a molecular weight of 413.38 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea is sourced from PubChem (CID 100757156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).