1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea

C17H21N3O2S — CID 100703961

IUPAC1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea
SMILESCOc1ccc(CCCNC(=S)Nc2ccncc2)cc1OC
InChIInChI=1S/C17H21N3O2S/c1-21-15-6-5-13(12-16(15)22-2)4-3-9-19-17(23)20-14-7-10-18-11-8-14/h5-8,10-12H,3-4,9H2,1-2H3,(H2,18,19,20,23)
InChIKeyJMMSSVJUHFRKCQ-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.02
Rot. Bonds7

About 1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea

1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea (PubChem CID 100703961) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea
PubChem CID100703961
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea
SMILESCOc1ccc(CCCNC(=S)Nc2ccncc2)cc1OC
InChIInChI=1S/C17H21N3O2S/c1-21-15-6-5-13(12-16(15)22-2)4-3-9-19-17(23)20-14-7-10-18-11-8-14/h5-8,10-12H,3-4,9H2,1-2H3,(H2,18,19,20,23)
InChIKeyJMMSSVJUHFRKCQ-UHFFFAOYSA-N
XLogP3.02
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100703541
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea
CID 100614381
1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea
CID 100673409
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
1-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
CID 48553603
1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea
CID 100668845
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100703468
1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
CID 2725123
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100703277
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
methyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate
CID 100703483

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea (CID 100703961) is 1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea is COc1ccc(CCCNC(=S)Nc2ccncc2)cc1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea?
The InChIKey is JMMSSVJUHFRKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-21-15-6-5-13(12-16(15)22-2)4-3-9-19-17(23)20-14-7-10-18-11-8-14/h5-8,10-12H,3-4,9H2,1-2H3,(H2,18,19,20,23).
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea?
1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea has a molecular weight of 331.44 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea is sourced from PubChem (CID 100703961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).