1-(3-methoxyphenyl)-3-pentylthiourea

C13H20N2OS — CID 8619704

IUPAC1-(3-methoxyphenyl)-3-pentylthiourea
SMILESCCCCCNC(=S)Nc1cccc(OC)c1
InChIInChI=1S/C13H20N2OS/c1-3-4-5-9-14-13(17)15-11-7-6-8-12(10-11)16-2/h6-8,10H,3-5,9H2,1-2H3,(H2,14,15,17)
InChIKeyFZPUWJVCBYITKE-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.17
Rot. Bonds6

About 1-(3-methoxyphenyl)-3-pentylthiourea

1-(3-methoxyphenyl)-3-pentylthiourea (PubChem CID 8619704) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-pentylthiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-pentylthiourea
PubChem CID8619704
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-(3-methoxyphenyl)-3-pentylthiourea
SMILESCCCCCNC(=S)Nc1cccc(OC)c1
InChIInChI=1S/C13H20N2OS/c1-3-4-5-9-14-13(17)15-11-7-6-8-12(10-11)16-2/h6-8,10H,3-5,9H2,1-2H3,(H2,14,15,17)
InChIKeyFZPUWJVCBYITKE-UHFFFAOYSA-N
XLogP3.17
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methoxyphenyl)-3-nonylthiourea
CID 19651092
1-(3-ethoxyphenyl)-3-[3-(3-methoxyphenyl)propyl]thiourea
CID 100676423
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea
CID 100671376
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
N-hexyl-3-methoxyaniline
CID 15500485
1-(3-cyclohexyloxypropyl)-3-(3-methoxyphenyl)thiourea
CID 92541834
1-(3-acetylphenyl)-3-heptylthiourea
CID 19650862
3-methoxy-N-(pentylcarbamothioyl)benzamide
CID 18822983
1-N'-(3-methoxyphenyl)-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979795

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-pentylthiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-pentylthiourea (CID 8619704) is 1-(3-methoxyphenyl)-3-pentylthiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-pentylthiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-pentylthiourea is CCCCCNC(=S)Nc1cccc(OC)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-pentylthiourea?
The InChIKey is FZPUWJVCBYITKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-4-5-9-14-13(17)15-11-7-6-8-12(10-11)16-2/h6-8,10H,3-5,9H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-(3-methoxyphenyl)-3-pentylthiourea?
1-(3-methoxyphenyl)-3-pentylthiourea has a molecular weight of 252.38 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-pentylthiourea is sourced from PubChem (CID 8619704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).