1-pyridin-3-yl-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea

C16H19N3O3S — CID 100667143

IUPAC1-pyridin-3-yl-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2cccnc2)c(OC)c1OC
InChIInChI=1S/C16H19N3O3S/c1-20-13-7-6-11(14(21-2)15(13)22-3)9-18-16(23)19-12-5-4-8-17-10-12/h4-8,10H,9H2,1-3H3,(H2,18,19,23)
InChIKeyWWRBSSNASIMZEP-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.59
Rot. Bonds6

About 1-pyridin-3-yl-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea

1-pyridin-3-yl-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea (PubChem CID 100667143) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-pyridin-3-yl-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-pyridin-3-yl-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
PubChem CID100667143
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name1-pyridin-3-yl-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2cccnc2)c(OC)c1OC
InChIInChI=1S/C16H19N3O3S/c1-20-13-7-6-11(14(21-2)15(13)22-3)9-18-16(23)19-12-5-4-8-17-10-12/h4-8,10H,9H2,1-3H3,(H2,18,19,23)
InChIKeyWWRBSSNASIMZEP-UHFFFAOYSA-N
XLogP2.59
TPSA64.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100667189
1-(3-fluorophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100666572
1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100666392
1-pyridin-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 1075948
1-(2-methoxy-5-methylphenyl)-3-pyridin-3-ylthiourea
CID 17264293
N'-[(2,3,4-trimethoxyphenyl)methyl]pyridine-3-carbohydrazide
CID 155927926
1-prop-2-ynyl-3-pyridin-3-ylthiourea
CID 130744162
1-(2-hydroxyethyl)-3-pyridin-3-ylthiourea
CID 21497182
ethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate
CID 100666887
methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate
CID 940583
1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea
CID 100596129
4-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]pyridin-3-amine
CID 63329305

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-yl-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-pyridin-3-yl-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea (CID 100667143) is 1-pyridin-3-yl-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-pyridin-3-yl-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-pyridin-3-yl-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)Nc2cccnc2)c(OC)c1OC.
What is the InChIKey of 1-pyridin-3-yl-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
The InChIKey is WWRBSSNASIMZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-20-13-7-6-11(14(21-2)15(13)22-3)9-18-16(23)19-12-5-4-8-17-10-12/h4-8,10H,9H2,1-3H3,(H2,18,19,23).
What are the key properties of 1-pyridin-3-yl-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
1-pyridin-3-yl-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea has a molecular weight of 333.41 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 100667143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).