3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea

C19H22ClN3O2S — CID 9174443

IUPAC3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea
SMILESCCOc1c(Cl)cc(/C=N\N(C)C(=S)NCc2ccccc2)cc1OC
InChIInChI=1S/C19H22ClN3O2S/c1-4-25-18-16(20)10-15(11-17(18)24-3)13-22-23(2)19(26)21-12-14-8-6-5-7-9-14/h5-11,13H,4,12H2,1-3H3,(H,21,26)/b22-13-
InChIKeyADAQHUWBHVDWEY-XKZIYDEJSA-N
MW391.92 g/mol
LogP4.09
Rot. Bonds7

About 3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea

3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea (PubChem CID 9174443) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is 3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea.

Molecular Properties

Compound Name3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea
PubChem CID9174443
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC Name3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea
SMILESCCOc1c(Cl)cc(/C=N\N(C)C(=S)NCc2ccccc2)cc1OC
InChIInChI=1S/C19H22ClN3O2S/c1-4-25-18-16(20)10-15(11-17(18)24-3)13-22-23(2)19(26)21-12-14-8-6-5-7-9-14/h5-11,13H,4,12H2,1-3H3,(H,21,26)/b22-13-
InChIKeyADAQHUWBHVDWEY-XKZIYDEJSA-N
XLogP4.09
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea
CID 110533003
1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea
CID 110533559
N-benzyl-N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]oxamide
CID 8900710
N-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-1-phenylmethanamine
CID 110839808
N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060280
3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9174519
3-benzyl-1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylthiourea
CID 9174421
3-benzyl-1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea
CID 135784511
2-[2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]ethanol
CID 110840069
N-[[3-chloro-5-methoxy-4-(3-phenylpropoxy)phenyl]methylidene]hydroxylamine
CID 22686123
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136029
(NZ)-N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 5408706

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea?
The IUPAC name of 3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea (CID 9174443) is 3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea.
What is the SMILES notation for 3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea?
The canonical SMILES for 3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea is CCOc1c(Cl)cc(/C=N\N(C)C(=S)NCc2ccccc2)cc1OC.
What is the InChIKey of 3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea?
The InChIKey is ADAQHUWBHVDWEY-XKZIYDEJSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c1-4-25-18-16(20)10-15(11-17(18)24-3)13-22-23(2)19(26)21-12-14-8-6-5-7-9-14/h5-11,13H,4,12H2,1-3H3,(H,21,26)/b22-13-.
What are the key properties of 3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea?
3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea has a molecular weight of 391.92 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea is sourced from PubChem (CID 9174443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).