1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea

C17H17Cl2N3OS — CID 110508577

IUPAC1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCCCOc1c(Cl)cc(/C=N/NC(=S)Nc2ccccc2)cc1Cl
InChIInChI=1S/C17H17Cl2N3OS/c1-2-8-23-16-14(18)9-12(10-15(16)19)11-20-22-17(24)21-13-6-4-3-5-7-13/h3-7,9-11H,2,8H2,1H3,(H2,21,22,24)/b20-11+
InChIKeyHWZZETYYTRITIW-RGVLZGJSSA-N
MW382.32 g/mol
LogP5.10
Rot. Bonds6

About 1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea

1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea (PubChem CID 110508577) has the molecular formula C17H17Cl2N3OS and a molecular weight of 382.32 g/mol. Its IUPAC name is 1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea
PubChem CID110508577
Molecular FormulaC17H17Cl2N3OS
Molecular Weight382.32 g/mol
Exact Mass381.05
IUPAC Name1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCCCOc1c(Cl)cc(/C=N/NC(=S)Nc2ccccc2)cc1Cl
InChIInChI=1S/C17H17Cl2N3OS/c1-2-8-23-16-14(18)9-12(10-15(16)19)11-20-22-17(24)21-13-6-4-3-5-7-13/h3-7,9-11H,2,8H2,1H3,(H2,21,22,24)/b20-11+
InChIKeyHWZZETYYTRITIW-RGVLZGJSSA-N
XLogP5.10
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.32
LogP ≤ 55.10
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'}

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Related Compounds

1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508576
1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508570
1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea
CID 110508385
N'-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
CID 8989239
1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea
CID 110533559
1-[(E)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea
CID 110508753
1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea
CID 7264044
[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 19617933
N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-phenylacetamide
CID 110515314
1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
CID 5053307
1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3680304
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
CID 4278393

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea (CID 110508577) is 1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea is CCCOc1c(Cl)cc(/C=N/NC(=S)Nc2ccccc2)cc1Cl.
What is the InChIKey of 1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is HWZZETYYTRITIW-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H17Cl2N3OS/c1-2-8-23-16-14(18)9-12(10-15(16)19)11-20-22-17(24)21-13-6-4-3-5-7-13/h3-7,9-11H,2,8H2,1H3,(H2,21,22,24)/b20-11+.
What are the key properties of 1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea?
1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 382.32 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 110508577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).