1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea

C17H17Cl2N3OS — CID 110533559

IUPAC1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea
SMILESCCOc1c(Cl)cc(/C=N\NC(=S)NCc2ccccc2)cc1Cl
InChIInChI=1S/C17H17Cl2N3OS/c1-2-23-16-14(18)8-13(9-15(16)19)11-21-22-17(24)20-10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,20,22,24)/b21-11-
InChIKeyCXRVONVQYBGVCL-NHDPSOOVSA-N
MW382.32 g/mol
LogP4.39
Rot. Bonds6

About 1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea

1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea (PubChem CID 110533559) has the molecular formula C17H17Cl2N3OS and a molecular weight of 382.32 g/mol. Its IUPAC name is 1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea
PubChem CID110533559
Molecular FormulaC17H17Cl2N3OS
Molecular Weight382.32 g/mol
Exact Mass381.05
IUPAC Name1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea
SMILESCCOc1c(Cl)cc(/C=N\NC(=S)NCc2ccccc2)cc1Cl
InChIInChI=1S/C17H17Cl2N3OS/c1-2-23-16-14(18)8-13(9-15(16)19)11-21-22-17(24)20-10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,20,22,24)/b21-11-
InChIKeyCXRVONVQYBGVCL-NHDPSOOVSA-N
XLogP4.39
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea
CID 110533003
1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea
CID 6883668
1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508576
1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 4593913
N-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-1-phenylmethanamine
CID 110839808
1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 3938363
N-benzyl-N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]oxamide
CID 8900710
1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 94851338
1-benzyl-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]thiourea
CID 4692210
1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
CID 112538696
1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea
CID 110337009
1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110340728

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea (CID 110533559) is 1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea is CCOc1c(Cl)cc(/C=N\NC(=S)NCc2ccccc2)cc1Cl.
What is the InChIKey of 1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea?
The InChIKey is CXRVONVQYBGVCL-NHDPSOOVSA-N. The full InChI is InChI=1S/C17H17Cl2N3OS/c1-2-23-16-14(18)8-13(9-15(16)19)11-21-22-17(24)20-10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,20,22,24)/b21-11-.
What are the key properties of 1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea?
1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea has a molecular weight of 382.32 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 110533559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).