1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea

C17H21N3O4S — CID 100667189

IUPAC1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cccnc1NC(=S)NCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C17H21N3O4S/c1-21-12-8-7-11(14(23-3)15(12)24-4)10-19-17(25)20-16-13(22-2)6-5-9-18-16/h5-9H,10H2,1-4H3,(H2,18,19,20,25)
InChIKeyUVIZUVFYXIPBEM-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.60
Rot. Bonds7

About 1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea

1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea (PubChem CID 100667189) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
PubChem CID100667189
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cccnc1NC(=S)NCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C17H21N3O4S/c1-21-12-8-7-11(14(23-3)15(12)24-4)10-19-17(25)20-16-13(22-2)6-5-9-18-16/h5-9H,10H2,1-4H3,(H2,18,19,20,25)
InChIKeyUVIZUVFYXIPBEM-UHFFFAOYSA-N
XLogP2.60
TPSA73.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea
CID 100607030
1-pyridin-3-yl-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100667143
1-[(3,4-diethoxyphenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea
CID 100667911
1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100666392
1-(3-fluorophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100666572
1-(3-methoxy-2-pyridinyl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757431
ethyl N-[(3-methoxy-2-pyridinyl)carbamothioyl]carbamate
CID 11379829
1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea
CID 133154672
1-(3-methoxy-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133172406
1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea
CID 19703713
N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 18425632
1-pyridin-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 1075948

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea (CID 100667189) is 1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea is COc1cccnc1NC(=S)NCc1ccc(OC)c(OC)c1OC.
What is the InChIKey of 1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
The InChIKey is UVIZUVFYXIPBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-21-12-8-7-11(14(23-3)15(12)24-4)10-19-17(25)20-16-13(22-2)6-5-9-18-16/h5-9H,10H2,1-4H3,(H2,18,19,20,25).
What are the key properties of 1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea has a molecular weight of 363.44 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 100667189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).