1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea

C18H22N2S — CID 19675014

IUPAC1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
SMILESCc1ccc(C(C)NC(=S)NCc2ccccc2)cc1C
InChIInChI=1S/C18H22N2S/c1-13-9-10-17(11-14(13)2)15(3)20-18(21)19-12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H2,19,20,21)
InChIKeyUZSIMYKFNMTIBP-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.03
Rot. Bonds4

About 1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea

1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea (PubChem CID 19675014) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
PubChem CID19675014
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC Name1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
SMILESCc1ccc(C(C)NC(=S)NCc2ccccc2)cc1C
InChIInChI=1S/C18H22N2S/c1-13-9-10-17(11-14(13)2)15(3)20-18(21)19-12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H2,19,20,21)
InChIKeyUZSIMYKFNMTIBP-UHFFFAOYSA-N
XLogP4.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675515
1-[1-(3,4-dimethylphenyl)ethyl]-3-(2-methylpropyl)thiourea
CID 19675009
1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea
CID 19674967
4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 122017519
1-benzyl-3-(1-phenylpropyl)thiourea
CID 19675340
1-(2-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 17284156
1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea
CID 19686584
1-[1-(2,5-dimethylphenyl)ethyl]-3-[(4-methylphenyl)methyl]thiourea
CID 19675189
1-cyclopropyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 19675013
1-(2,6-difluorophenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 133216411
1-(1-phenylethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
CID 19649491
1-benzyl-3-(2-methylanilino)thiourea
CID 8655750

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea?
The IUPAC name of 1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea (CID 19675014) is 1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea?
The canonical SMILES for 1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea is Cc1ccc(C(C)NC(=S)NCc2ccccc2)cc1C.
What is the InChIKey of 1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea?
The InChIKey is UZSIMYKFNMTIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-13-9-10-17(11-14(13)2)15(3)20-18(21)19-12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea?
1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea has a molecular weight of 298.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea is sourced from PubChem (CID 19675014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).