1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea

C13H13N3OS — CID 12969522

IUPAC1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea
SMILESCOc1ccc(NC(=S)Nc2ccncc2)cc1
InChIInChI=1S/C13H13N3OS/c1-17-12-4-2-10(3-5-12)15-13(18)16-11-6-8-14-9-7-11/h2-9H,1H3,(H2,14,15,16,18)
InChIKeyCACZGOBIKORWPW-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.90
Rot. Bonds3

About 1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea

1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea (PubChem CID 12969522) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea
PubChem CID12969522
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea
SMILESCOc1ccc(NC(=S)Nc2ccncc2)cc1
InChIInChI=1S/C13H13N3OS/c1-17-12-4-2-10(3-5-12)15-13(18)16-11-6-8-14-9-7-11/h2-9H,1H3,(H2,14,15,16,18)
InChIKeyCACZGOBIKORWPW-UHFFFAOYSA-N
XLogP2.90
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea
CID 19655598
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea
CID 139202532
1-(4-methoxyphenyl)-3-(1,2-oxazol-3-yl)thiourea
CID 19686853
1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
CID 159797828
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
N-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]formamide
CID 21427843
2-(4-methoxyphenyl)-N-pyridin-4-ylacetamide
CID 4228325
N-(4-methoxyphenyl)-2-pyridin-4-ylacetamide
CID 110697333
1-(4-methoxyphenyl)-3-[4-[6-[(4-methoxyphenyl)carbamothioylamino]-1H-benzimidazol-2-yl]phenyl]thiourea
CID 2488329
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea (CID 12969522) is 1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea is COc1ccc(NC(=S)Nc2ccncc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea?
The InChIKey is CACZGOBIKORWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-17-12-4-2-10(3-5-12)15-13(18)16-11-6-8-14-9-7-11/h2-9H,1H3,(H2,14,15,16,18).
What are the key properties of 1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea?
1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea has a molecular weight of 259.33 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea is sourced from PubChem (CID 12969522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).