1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3,5-dimethylphenyl)thiourea

C21H29N3S — CID 8560093

IUPAC1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3,5-dimethylphenyl)thiourea
SMILESCCN(CC)Cc1ccccc1CNC(=S)Nc1cc(C)cc(C)c1
InChIInChI=1S/C21H29N3S/c1-5-24(6-2)15-19-10-8-7-9-18(19)14-22-21(25)23-20-12-16(3)11-17(4)13-20/h7-13H,5-6,14-15H2,1-4H3,(H2,22,23,25)
InChIKeyZIYDLCHLGURDFA-UHFFFAOYSA-N
MW355.55 g/mol
LogP4.63
Rot. Bonds7

About 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3,5-dimethylphenyl)thiourea

1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3,5-dimethylphenyl)thiourea (PubChem CID 8560093) has the molecular formula C21H29N3S and a molecular weight of 355.55 g/mol. Its IUPAC name is 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3,5-dimethylphenyl)thiourea
PubChem CID8560093
Molecular FormulaC21H29N3S
Molecular Weight355.55 g/mol
Exact Mass355.21
IUPAC Name1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3,5-dimethylphenyl)thiourea
SMILESCCN(CC)Cc1ccccc1CNC(=S)Nc1cc(C)cc(C)c1
InChIInChI=1S/C21H29N3S/c1-5-24(6-2)15-19-10-8-7-9-18(19)14-22-21(25)23-20-12-16(3)11-17(4)13-20/h7-13H,5-6,14-15H2,1-4H3,(H2,22,23,25)
InChIKeyZIYDLCHLGURDFA-UHFFFAOYSA-N
XLogP4.63
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.55
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3-fluoro-4-methylphenyl)thiourea
CID 8560143
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylbenzamide
CID 41439169
N-[[2-(diethylaminomethyl)phenyl]methyl]propanamide
CID 60674556
1-(3,5-dimethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077075
4-acetamido-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 17460581
2-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]propanamide
CID 43346662
[2-[[(3,4-dimethylphenyl)carbamothioylamino]methyl]phenyl]methyl-diethylazanium
CID 8560048
1-(2,4-dimethylphenyl)-3-[(2-methylphenyl)methyl]thiourea
CID 92766117
3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 114897128
1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
CID 8001043
2-[2-(diethylaminomethyl)phenyl]ethanethioamide
CID 82135813
1-(3-fluoro-4-hydroxy-5-phosphanylphenyl)-3-[(2-methylphenyl)methyl]thiourea
CID 142879634

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3,5-dimethylphenyl)thiourea (CID 8560093) is 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3,5-dimethylphenyl)thiourea is CCN(CC)Cc1ccccc1CNC(=S)Nc1cc(C)cc(C)c1.
What is the InChIKey of 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3,5-dimethylphenyl)thiourea?
The InChIKey is ZIYDLCHLGURDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3S/c1-5-24(6-2)15-19-10-8-7-9-18(19)14-22-21(25)23-20-12-16(3)11-17(4)13-20/h7-13H,5-6,14-15H2,1-4H3,(H2,22,23,25).
What are the key properties of 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3,5-dimethylphenyl)thiourea?
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3,5-dimethylphenyl)thiourea has a molecular weight of 355.55 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3,5-dimethylphenyl)thiourea is sourced from PubChem (CID 8560093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).