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

C16H15Cl2N3OS — CID 110508576

IUPAC1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCCOc1c(Cl)cc(/C=N/NC(=S)Nc2ccccc2)cc1Cl
InChIInChI=1S/C16H15Cl2N3OS/c1-2-22-15-13(17)8-11(9-14(15)18)10-19-21-16(23)20-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H2,20,21,23)/b19-10+
InChIKeyPVGKMYYYTWBNAS-VXLYETTFSA-N
MW368.29 g/mol
LogP4.71
Rot. Bonds5

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

1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea (PubChem CID 110508576) has the molecular formula C16H15Cl2N3OS and a molecular weight of 368.29 g/mol. Its IUPAC name is 1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea
PubChem CID110508576
Molecular FormulaC16H15Cl2N3OS
Molecular Weight368.29 g/mol
Exact Mass367.03
IUPAC Name1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCCOc1c(Cl)cc(/C=N/NC(=S)Nc2ccccc2)cc1Cl
InChIInChI=1S/C16H15Cl2N3OS/c1-2-22-15-13(17)8-11(9-14(15)18)10-19-21-16(23)20-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H2,20,21,23)/b19-10+
InChIKeyPVGKMYYYTWBNAS-VXLYETTFSA-N
XLogP4.71
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 54.71
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-propoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508577
1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea
CID 110533559
1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508570
1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea
CID 110533003
1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
CID 5053307
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
CID 4278393
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]benzamide
CID 126262841
1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea
CID 7264044
1-[(E)-(2,4-diethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508571
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]methylideneamino]benzamide
CID 126266809
N-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-1-phenylmethanamine
CID 110839808
1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3680304

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea (CID 110508576) is 1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea is CCOc1c(Cl)cc(/C=N/NC(=S)Nc2ccccc2)cc1Cl.
What is the InChIKey of 1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is PVGKMYYYTWBNAS-VXLYETTFSA-N. The full InChI is InChI=1S/C16H15Cl2N3OS/c1-2-22-15-13(17)8-11(9-14(15)18)10-19-21-16(23)20-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H2,20,21,23)/b19-10+.
What are the key properties of 1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea?
1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 368.29 g/mol, XLogP of 4.71, 5 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-ethoxyphenyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 110508576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).