1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea

C19H25N3O2S — CID 100743746

IUPAC1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea
SMILESCCOc1ccc([C@@H](C)NC(=S)Nc2ccc(C)cn2)cc1OCC
InChIInChI=1S/C19H25N3O2S/c1-5-23-16-9-8-15(11-17(16)24-6-2)14(4)21-19(25)22-18-10-7-13(3)12-20-18/h7-12,14H,5-6H2,1-4H3,(H2,20,21,22,25)/t14-/m1/s1
InChIKeyPOCAXQGPOMJGOJ-CQSZACIVSA-N
MW359.50 g/mol
LogP4.24
Rot. Bonds7

About 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea

1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea (PubChem CID 100743746) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea
PubChem CID100743746
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea
SMILESCCOc1ccc([C@@H](C)NC(=S)Nc2ccc(C)cn2)cc1OCC
InChIInChI=1S/C19H25N3O2S/c1-5-23-16-9-8-15(11-17(16)24-6-2)14(4)21-19(25)22-18-10-7-13(3)12-20-18/h7-12,14H,5-6H2,1-4H3,(H2,20,21,22,25)/t14-/m1/s1
InChIKeyPOCAXQGPOMJGOJ-CQSZACIVSA-N
XLogP4.24
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100742977
1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 7775056
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 133216947
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100743053
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea
CID 100743405
1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 92524501
1-(5-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
CID 100736006
1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 100743113
ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133216979
2-chloro-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-methylbenzamide
CID 100521380
3-acetamido-N-[1-(3,4-diethoxyphenyl)ethyl]-3-(4-methylphenyl)propanamide
CID 46448379
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3,5-dimethylbenzamide
CID 7936483

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea (CID 100743746) is 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea is CCOc1ccc([C@@H](C)NC(=S)Nc2ccc(C)cn2)cc1OCC.
What is the InChIKey of 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea?
The InChIKey is POCAXQGPOMJGOJ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-5-23-16-9-8-15(11-17(16)24-6-2)14(4)21-19(25)22-18-10-7-13(3)12-20-18/h7-12,14H,5-6H2,1-4H3,(H2,20,21,22,25)/t14-/m1/s1.
What are the key properties of 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea?
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea has a molecular weight of 359.50 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100743746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).