1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea

C17H16Cl2FN3OS — CID 5001541

IUPAC1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C17H16Cl2FN3OS/c1-2-21-17(25)23-22-9-12-7-14(18)16(15(19)8-12)24-10-11-4-3-5-13(20)6-11/h3-9H,2,10H2,1H3,(H2,21,23,25)
InChIKeyWMILMIVKOPSYNE-UHFFFAOYSA-N
MW400.31 g/mol
LogP4.53
Rot. Bonds6

About 1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea

1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea (PubChem CID 5001541) has the molecular formula C17H16Cl2FN3OS and a molecular weight of 400.31 g/mol. Its IUPAC name is 1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
PubChem CID5001541
Molecular FormulaC17H16Cl2FN3OS
Molecular Weight400.31 g/mol
Exact Mass399.04
IUPAC Name1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C17H16Cl2FN3OS/c1-2-21-17(25)23-22-9-12-7-14(18)16(15(19)8-12)24-10-11-4-3-5-13(20)6-11/h3-9H,2,10H2,1H3,(H2,21,23,25)
InChIKeyWMILMIVKOPSYNE-UHFFFAOYSA-N
XLogP4.53
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 54.53
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-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 3938363
N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126261968
1-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126375619
(NE)-N-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 91682760
N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126315930
N'-[(Z)-[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-N-methyloxamide
CID 8930005
1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea
CID 110533559
1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 94851338
1-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126378408
1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 4230405
2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 6044123
N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126322599

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea (CID 5001541) is 1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)NN=Cc1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1.
What is the InChIKey of 1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is WMILMIVKOPSYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FN3OS/c1-2-21-17(25)23-22-9-12-7-14(18)16(15(19)8-12)24-10-11-4-3-5-13(20)6-11/h3-9H,2,10H2,1H3,(H2,21,23,25).
What are the key properties of 1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?
1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 400.31 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 5001541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).