1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea

C14H15N3OS — CID 2250497

IUPAC1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
SMILESCOc1cccc(NC(=S)NCc2ccccn2)c1
InChIInChI=1S/C14H15N3OS/c1-18-13-7-4-6-11(9-13)17-14(19)16-10-12-5-2-3-8-15-12/h2-9H,10H2,1H3,(H2,16,17,19)
InChIKeyHTWMYMMRMYGGJL-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.58
Rot. Bonds4

About 1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea

1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea (PubChem CID 2250497) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
PubChem CID2250497
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
SMILESCOc1cccc(NC(=S)NCc2ccccn2)c1
InChIInChI=1S/C14H15N3OS/c1-18-13-7-4-6-11(9-13)17-14(19)16-10-12-5-2-3-8-15-12/h2-9H,10H2,1H3,(H2,16,17,19)
InChIKeyHTWMYMMRMYGGJL-UHFFFAOYSA-N
XLogP2.58
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_E(7)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 100595465
1-phenyl-3-(pyridin-2-ylmethyl)thiourea
CID 737300
1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 886442
1-(3-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 100763102
1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea
CID 100632641
1-(3-methoxyphenyl)-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]thiourea
CID 100636951
3-(3-methoxyphenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 31100473
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4150044
2,5-dimethoxy-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]benzamide
CID 55783848
N-(3-methoxyphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109306963
1-(3-methoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100758186
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea (CID 2250497) is 1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea is COc1cccc(NC(=S)NCc2ccccn2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea?
The InChIKey is HTWMYMMRMYGGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-18-13-7-4-6-11(9-13)17-14(19)16-10-12-5-2-3-8-15-12/h2-9H,10H2,1H3,(H2,16,17,19).
What are the key properties of 1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea?
1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea has a molecular weight of 273.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 2250497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).