1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea

C22H24N2O2S — CID 100757098

IUPAC1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCc2cccc3ccccc23)cc1OC
InChIInChI=1S/C22H24N2O2S/c1-25-20-13-12-18(15-21(20)26-2)24-22(27)23-14-6-10-17-9-5-8-16-7-3-4-11-19(16)17/h3-5,7-9,11-13,15H,6,10,14H2,1-2H3,(H2,23,24,27)
InChIKeyVSPYENDYMUZFIB-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.78
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea

1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea (PubChem CID 100757098) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
PubChem CID100757098
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCc2cccc3ccccc23)cc1OC
InChIInChI=1S/C22H24N2O2S/c1-25-20-13-12-18(15-21(20)26-2)24-22(27)23-14-6-10-17-9-5-8-16-7-3-4-11-19(16)17/h3-5,7-9,11-13,15H,6,10,14H2,1-2H3,(H2,23,24,27)
InChIKeyVSPYENDYMUZFIB-UHFFFAOYSA-N
XLogP4.78
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614905
1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757156
1-(3-methoxy-2-pyridinyl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757431
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
CID 2725123
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757202
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697573
1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 100691949
1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea
CID 100674620
1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100757178

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea (CID 100757098) is 1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea is COc1ccc(NC(=S)NCCCc2cccc3ccccc23)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea?
The InChIKey is VSPYENDYMUZFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-25-20-13-12-18(15-21(20)26-2)24-22(27)23-14-6-10-17-9-5-8-16-7-3-4-11-19(16)17/h3-5,7-9,11-13,15H,6,10,14H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea?
1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea has a molecular weight of 380.51 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea is sourced from PubChem (CID 100757098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).