3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea

C16H16Cl2N2S — CID 8785714

IUPAC3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea
SMILESCN(Cc1cccc(Cl)c1Cl)C(=S)NCc1ccccc1
InChIInChI=1S/C16H16Cl2N2S/c1-20(11-13-8-5-9-14(17)15(13)18)16(21)19-10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,19,21)
InChIKeyNKWLSAAQCSYJMM-UHFFFAOYSA-N
MW339.29 g/mol
LogP4.50
Rot. Bonds4

About 3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea

3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea (PubChem CID 8785714) has the molecular formula C16H16Cl2N2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea
PubChem CID8785714
Molecular FormulaC16H16Cl2N2S
Molecular Weight339.29 g/mol
Exact Mass338.04
IUPAC Name3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea
SMILESCN(Cc1cccc(Cl)c1Cl)C(=S)NCc1ccccc1
InChIInChI=1S/C16H16Cl2N2S/c1-20(11-13-8-5-9-14(17)15(13)18)16(21)19-10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,19,21)
InChIKeyNKWLSAAQCSYJMM-UHFFFAOYSA-N
XLogP4.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibenzyl-1-methylthiourea
CID 3811555
3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 8561913
3-cyclopropyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea
CID 8785757
N-[(2,3-dichlorophenyl)methyl]-N-methylbenzamide
CID 60628158
(2,3-dichlorophenyl)methyl-methylcarbamic acid
CID 23189896
3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea
CID 9054007
3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea
CID 9174457
N-[2-[[(2,3-dichlorophenyl)methyl-methylcarbamoyl]amino]ethyl]benzamide
CID 55589948
3-benzyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea
CID 8563809
3-benzyl-1-[2-(3-chlorophenoxy)ethyl]-1-methylthiourea
CID 9239672
N'-benzyl-N'-[(2,3-dichlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 20628585
N-[(2,3-dichlorophenyl)methyl]-2-iodo-N-methylbenzamide
CID 60628160

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea?
The IUPAC name of 3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea (CID 8785714) is 3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea?
The canonical SMILES for 3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea is CN(Cc1cccc(Cl)c1Cl)C(=S)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea?
The InChIKey is NKWLSAAQCSYJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2S/c1-20(11-13-8-5-9-14(17)15(13)18)16(21)19-10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,19,21).
What are the key properties of 3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea?
3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea has a molecular weight of 339.29 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 8785714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).