3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea

C17H19N3S — CID 9174519

IUPAC3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea
SMILESCc1cccc(/C=N\N(C)C(=S)NCc2ccccc2)c1
InChIInChI=1S/C17H19N3S/c1-14-7-6-10-16(11-14)13-19-20(2)17(21)18-12-15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H,18,21)/b19-13-
InChIKeyQJCXGHNOEQRQOR-UYRXBGFRSA-N
MW297.43 g/mol
LogP3.34
Rot. Bonds4

About 3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea

3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea (PubChem CID 9174519) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea
PubChem CID9174519
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea
SMILESCc1cccc(/C=N\N(C)C(=S)NCc2ccccc2)c1
InChIInChI=1S/C17H19N3S/c1-14-7-6-10-16(11-14)13-19-20(2)17(21)18-12-15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H,18,21)/b19-13-
InChIKeyQJCXGHNOEQRQOR-UYRXBGFRSA-N
XLogP3.34
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 53.34
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-[(Z)-(2,5-dimethylphenyl)methylideneamino]-1-methylthiourea
CID 9174529
3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea
CID 9174457
3-benzyl-1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea
CID 135784511
N-benzyl-N'-[(3-methylphenyl)methylideneamino]butanediamide
CID 3285949
3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea
CID 9174443
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-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylthiourea
CID 9174421
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
1,3-dibenzyl-1-methylthiourea
CID 3811555
3-benzyl-1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-methylthiourea
CID 9148003
1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea
CID 2402408

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea?
The IUPAC name of 3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea (CID 9174519) is 3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea?
The canonical SMILES for 3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea is Cc1cccc(/C=N\N(C)C(=S)NCc2ccccc2)c1.
What is the InChIKey of 3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea?
The InChIKey is QJCXGHNOEQRQOR-UYRXBGFRSA-N. The full InChI is InChI=1S/C17H19N3S/c1-14-7-6-10-16(11-14)13-19-20(2)17(21)18-12-15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H,18,21)/b19-13-.
What are the key properties of 3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea?
3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea has a molecular weight of 297.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 9174519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).