1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea

C14H15N3O2S — CID 19655598

IUPAC1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea
SMILESCOc1ccc(OC)c(NC(=S)Nc2ccncc2)c1
InChIInChI=1S/C14H15N3O2S/c1-18-11-3-4-13(19-2)12(9-11)17-14(20)16-10-5-7-15-8-6-10/h3-9H,1-2H3,(H2,15,16,17,20)
InChIKeyDBHOBQDCOZSEPX-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.91
Rot. Bonds4

About 1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea

1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea (PubChem CID 19655598) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea
PubChem CID19655598
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea
SMILESCOc1ccc(OC)c(NC(=S)Nc2ccncc2)c1
InChIInChI=1S/C14H15N3O2S/c1-18-11-3-4-13(19-2)12(9-11)17-14(20)16-10-5-7-15-8-6-10/h3-9H,1-2H3,(H2,15,16,17,20)
InChIKeyDBHOBQDCOZSEPX-UHFFFAOYSA-N
XLogP2.91
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea
CID 12969522
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 972689
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea
CID 21178788
1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea
CID 4158492
1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea
CID 971658
1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
CID 19648706
methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate
CID 970721
1-(2,5-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 17283631
1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 53489315
1-(cyclopropylmethyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 3840161
1-(2-methoxy-5-methylphenyl)-3-pyridin-3-ylthiourea
CID 17264293

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea (CID 19655598) is 1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea is COc1ccc(OC)c(NC(=S)Nc2ccncc2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea?
The InChIKey is DBHOBQDCOZSEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-18-11-3-4-13(19-2)12(9-11)17-14(20)16-10-5-7-15-8-6-10/h3-9H,1-2H3,(H2,15,16,17,20).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea?
1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea has a molecular weight of 289.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea is sourced from PubChem (CID 19655598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).