1-(3-methoxy-2-pyridinyl)-3-(3-naphthalen-1-ylpropyl)thiourea

C20H21N3OS — CID 100757431

IUPAC1-(3-methoxy-2-pyridinyl)-3-(3-naphthalen-1-ylpropyl)thiourea
SMILESCOc1cccnc1NC(=S)NCCCc1cccc2ccccc12
InChIInChI=1S/C20H21N3OS/c1-24-18-12-6-13-21-19(18)23-20(25)22-14-5-10-16-9-4-8-15-7-2-3-11-17(15)16/h2-4,6-9,11-13H,5,10,14H2,1H3,(H2,21,22,23,25)
InChIKeyKDKNBARLFOXVJD-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.16
Rot. Bonds6

About 1-(3-methoxy-2-pyridinyl)-3-(3-naphthalen-1-ylpropyl)thiourea

1-(3-methoxy-2-pyridinyl)-3-(3-naphthalen-1-ylpropyl)thiourea (PubChem CID 100757431) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 1-(3-methoxy-2-pyridinyl)-3-(3-naphthalen-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(3-methoxy-2-pyridinyl)-3-(3-naphthalen-1-ylpropyl)thiourea
PubChem CID100757431
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name1-(3-methoxy-2-pyridinyl)-3-(3-naphthalen-1-ylpropyl)thiourea
SMILESCOc1cccnc1NC(=S)NCCCc1cccc2ccccc12
InChIInChI=1S/C20H21N3OS/c1-24-18-12-6-13-21-19(18)23-20(25)22-14-5-10-16-9-4-8-15-7-2-3-11-17(15)16/h2-4,6-9,11-13H,5,10,14H2,1H3,(H2,21,22,23,25)
InChIKeyKDKNBARLFOXVJD-UHFFFAOYSA-N
XLogP4.16
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.16
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-naphthalen-1-ylpropyl)thiourea
CID 100757098
1-[(2-chlorophenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea
CID 100607030
1-(3-methyl-2-pyridinyl)-3-[3-(2-propoxyphenyl)propyl]thiourea
CID 100703128
1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea
CID 19703713
1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100667189
1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea
CID 100674620
1-[(3,4-diethoxyphenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea
CID 100667911
1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea
CID 133154672
1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757156
1-[2-(2,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-pyridinyl)thiourea
CID 19703519
1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614905
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 19685990

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2-pyridinyl)-3-(3-naphthalen-1-ylpropyl)thiourea?
The IUPAC name of 1-(3-methoxy-2-pyridinyl)-3-(3-naphthalen-1-ylpropyl)thiourea (CID 100757431) is 1-(3-methoxy-2-pyridinyl)-3-(3-naphthalen-1-ylpropyl)thiourea.
What is the SMILES notation for 1-(3-methoxy-2-pyridinyl)-3-(3-naphthalen-1-ylpropyl)thiourea?
The canonical SMILES for 1-(3-methoxy-2-pyridinyl)-3-(3-naphthalen-1-ylpropyl)thiourea is COc1cccnc1NC(=S)NCCCc1cccc2ccccc12.
What is the InChIKey of 1-(3-methoxy-2-pyridinyl)-3-(3-naphthalen-1-ylpropyl)thiourea?
The InChIKey is KDKNBARLFOXVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-24-18-12-6-13-21-19(18)23-20(25)22-14-5-10-16-9-4-8-15-7-2-3-11-17(15)16/h2-4,6-9,11-13H,5,10,14H2,1H3,(H2,21,22,23,25).
What are the key properties of 1-(3-methoxy-2-pyridinyl)-3-(3-naphthalen-1-ylpropyl)thiourea?
1-(3-methoxy-2-pyridinyl)-3-(3-naphthalen-1-ylpropyl)thiourea has a molecular weight of 351.48 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2-pyridinyl)-3-(3-naphthalen-1-ylpropyl)thiourea is sourced from PubChem (CID 100757431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).