1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea

C21H25N3O2S — CID 100743113

IUPAC1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc([C@H](C)NC(=S)Nc2ccc(CC#N)cc2)cc1OCC
InChIInChI=1S/C21H25N3O2S/c1-4-25-19-11-8-17(14-20(19)26-5-2)15(3)23-21(27)24-18-9-6-16(7-10-18)12-13-22/h6-11,14-15H,4-5,12H2,1-3H3,(H2,23,24,27)/t15-/m0/s1
InChIKeyOUDPQIPEMGAVMU-HNNXBMFYSA-N
MW383.52 g/mol
LogP4.60
Rot. Bonds8

About 1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea

1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea (PubChem CID 100743113) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
PubChem CID100743113
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc([C@H](C)NC(=S)Nc2ccc(CC#N)cc2)cc1OCC
InChIInChI=1S/C21H25N3O2S/c1-4-25-19-11-8-17(14-20(19)26-5-2)15(3)23-21(27)24-18-9-6-16(7-10-18)12-13-22/h6-11,14-15H,4-5,12H2,1-3H3,(H2,23,24,27)/t15-/m0/s1
InChIKeyOUDPQIPEMGAVMU-HNNXBMFYSA-N
XLogP4.60
TPSA66.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.60
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-[1-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 133216947
1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 100729537
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-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 100743634
1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 92524501
1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)propyl]thiourea
CID 100731065
1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 7775056
1-[4-(cyanomethyl)phenyl]-3-[1-(2,5-dimethylphenyl)ethyl]thiourea
CID 133154409
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 100743746
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 19675005

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea (CID 100743113) is 1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea is CCOc1ccc([C@H](C)NC(=S)Nc2ccc(CC#N)cc2)cc1OCC.
What is the InChIKey of 1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea?
The InChIKey is OUDPQIPEMGAVMU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-4-25-19-11-8-17(14-20(19)26-5-2)15(3)23-21(27)24-18-9-6-16(7-10-18)12-13-22/h6-11,14-15H,4-5,12H2,1-3H3,(H2,23,24,27)/t15-/m0/s1.
What are the key properties of 1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea?
1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea has a molecular weight of 383.52 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 100743113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).