1-[(2-methoxyphenyl)methyl]-1-[(1R)-1-phenylethyl]-3-pyridin-3-ylthiourea

C22H23N3OS — CID 27520670

IUPAC1-[(2-methoxyphenyl)methyl]-1-[(1R)-1-phenylethyl]-3-pyridin-3-ylthiourea
SMILESCOc1ccccc1CN(C(=S)Nc1cccnc1)[C@H](C)c1ccccc1
InChIInChI=1S/C22H23N3OS/c1-17(18-9-4-3-5-10-18)25(16-19-11-6-7-13-21(19)26-2)22(27)24-20-12-8-14-23-15-20/h3-15,17H,16H2,1-2H3,(H,24,27)/t17-/m1/s1
InChIKeyCOFCSHYDUZVFRA-QGZVFWFLSA-N
MW377.51 g/mol
LogP5.05
Rot. Bonds6

About 1-[(2-methoxyphenyl)methyl]-1-[(1R)-1-phenylethyl]-3-pyridin-3-ylthiourea

1-[(2-methoxyphenyl)methyl]-1-[(1R)-1-phenylethyl]-3-pyridin-3-ylthiourea (PubChem CID 27520670) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-1-[(1R)-1-phenylethyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-1-[(1R)-1-phenylethyl]-3-pyridin-3-ylthiourea
PubChem CID27520670
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name1-[(2-methoxyphenyl)methyl]-1-[(1R)-1-phenylethyl]-3-pyridin-3-ylthiourea
SMILESCOc1ccccc1CN(C(=S)Nc1cccnc1)[C@H](C)c1ccccc1
InChIInChI=1S/C22H23N3OS/c1-17(18-9-4-3-5-10-18)25(16-19-11-6-7-13-21(19)26-2)22(27)24-20-12-8-14-23-15-20/h3-15,17H,16H2,1-2H3,(H,24,27)/t17-/m1/s1
InChIKeyCOFCSHYDUZVFRA-QGZVFWFLSA-N
XLogP5.05
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3340514
1-benzhydryl-3-(3,4-dichlorophenyl)-1-[(2-methoxyphenyl)methyl]urea
CID 42709304
3-(2-methoxyphenyl)-1-pyridin-3-ylpropan-1-ol
CID 82185446
(2S)-2-methoxy-2-phenyl-N-pyridin-3-ylacetamide
CID 51604927
1,1-diethyl-3-pyridin-3-ylthiourea
CID 60640914
1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3504371
2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42835150
2-(2-methoxyphenyl)-1-pyridin-3-ylethanamine
CID 22299211
4,4-diphenyl-N-pyridin-3-ylbutanamide
CID 11976417
N-[(1S)-1-(3-acetamidophenyl)ethyl]-N-benzyl-2-(2-methoxyphenyl)acetamide
CID 30126182
dimethyl-[2-[(4-propan-2-ylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl]azanium
CID 3683110
2-[(2-chloroacetyl)-[(2-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 4642657

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-1-[(1R)-1-phenylethyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-1-[(1R)-1-phenylethyl]-3-pyridin-3-ylthiourea (CID 27520670) is 1-[(2-methoxyphenyl)methyl]-1-[(1R)-1-phenylethyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-1-[(1R)-1-phenylethyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-1-[(1R)-1-phenylethyl]-3-pyridin-3-ylthiourea is COc1ccccc1CN(C(=S)Nc1cccnc1)[C@H](C)c1ccccc1.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-1-[(1R)-1-phenylethyl]-3-pyridin-3-ylthiourea?
The InChIKey is COFCSHYDUZVFRA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-17(18-9-4-3-5-10-18)25(16-19-11-6-7-13-21(19)26-2)22(27)24-20-12-8-14-23-15-20/h3-15,17H,16H2,1-2H3,(H,24,27)/t17-/m1/s1.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-1-[(1R)-1-phenylethyl]-3-pyridin-3-ylthiourea?
1-[(2-methoxyphenyl)methyl]-1-[(1R)-1-phenylethyl]-3-pyridin-3-ylthiourea has a molecular weight of 377.51 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-1-[(1R)-1-phenylethyl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 27520670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).