3-benzyl-1-[(Z)-(2,5-dimethylphenyl)methylideneamino]-1-methylthiourea

C18H21N3S — CID 9174529

IUPAC3-benzyl-1-[(Z)-(2,5-dimethylphenyl)methylideneamino]-1-methylthiourea
SMILESCc1ccc(C)c(/C=N\N(C)C(=S)NCc2ccccc2)c1
InChIInChI=1S/C18H21N3S/c1-14-9-10-15(2)17(11-14)13-20-21(3)18(22)19-12-16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3,(H,19,22)/b20-13-
InChIKeyWIRUJOXZCPMSOA-MOSHPQCFSA-N
MW311.45 g/mol
LogP3.64
Rot. Bonds4

About 3-benzyl-1-[(Z)-(2,5-dimethylphenyl)methylideneamino]-1-methylthiourea

3-benzyl-1-[(Z)-(2,5-dimethylphenyl)methylideneamino]-1-methylthiourea (PubChem CID 9174529) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-benzyl-1-[(Z)-(2,5-dimethylphenyl)methylideneamino]-1-methylthiourea.

Molecular Properties

Compound Name3-benzyl-1-[(Z)-(2,5-dimethylphenyl)methylideneamino]-1-methylthiourea
PubChem CID9174529
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name3-benzyl-1-[(Z)-(2,5-dimethylphenyl)methylideneamino]-1-methylthiourea
SMILESCc1ccc(C)c(/C=N\N(C)C(=S)NCc2ccccc2)c1
InChIInChI=1S/C18H21N3S/c1-14-9-10-15(2)17(11-14)13-20-21(3)18(22)19-12-16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3,(H,19,22)/b20-13-
InChIKeyWIRUJOXZCPMSOA-MOSHPQCFSA-N
XLogP3.64
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9174519
3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea
CID 9174457
3-benzyl-1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea
CID 135784511
3-benzyl-1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylthiourea
CID 9174421
1,3-dibenzyl-1-methylthiourea
CID 3811555
3-benzyl-1-methyl-1-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea
CID 135699043
3-benzyl-1-methyl-1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea
CID 5212741
3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea
CID 9054007
1-amino-3-benzyl-1-(4-methylphenyl)thiourea
CID 139229591
3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea
CID 9174443
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
3-benzyl-1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-methylthiourea
CID 9148003

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(Z)-(2,5-dimethylphenyl)methylideneamino]-1-methylthiourea?
The IUPAC name of 3-benzyl-1-[(Z)-(2,5-dimethylphenyl)methylideneamino]-1-methylthiourea (CID 9174529) is 3-benzyl-1-[(Z)-(2,5-dimethylphenyl)methylideneamino]-1-methylthiourea.
What is the SMILES notation for 3-benzyl-1-[(Z)-(2,5-dimethylphenyl)methylideneamino]-1-methylthiourea?
The canonical SMILES for 3-benzyl-1-[(Z)-(2,5-dimethylphenyl)methylideneamino]-1-methylthiourea is Cc1ccc(C)c(/C=N\N(C)C(=S)NCc2ccccc2)c1.
What is the InChIKey of 3-benzyl-1-[(Z)-(2,5-dimethylphenyl)methylideneamino]-1-methylthiourea?
The InChIKey is WIRUJOXZCPMSOA-MOSHPQCFSA-N. The full InChI is InChI=1S/C18H21N3S/c1-14-9-10-15(2)17(11-14)13-20-21(3)18(22)19-12-16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3,(H,19,22)/b20-13-.
What are the key properties of 3-benzyl-1-[(Z)-(2,5-dimethylphenyl)methylideneamino]-1-methylthiourea?
3-benzyl-1-[(Z)-(2,5-dimethylphenyl)methylideneamino]-1-methylthiourea has a molecular weight of 311.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(Z)-(2,5-dimethylphenyl)methylideneamino]-1-methylthiourea is sourced from PubChem (CID 9174529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).