1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea

C17H17ClFN3OS — CID 6257139

IUPAC1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1ccc(OCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H17ClFN3OS/c1-2-20-17(24)22-21-10-12-6-8-13(9-7-12)23-11-14-15(18)4-3-5-16(14)19/h3-10H,2,11H2,1H3,(H2,20,22,24)/b21-10-
InChIKeySMPCGGTXZCJAQG-FBHDLOMBSA-N
MW365.86 g/mol
LogP3.88
Rot. Bonds6

About 1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea

1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea (PubChem CID 6257139) has the molecular formula C17H17ClFN3OS and a molecular weight of 365.86 g/mol. Its IUPAC name is 1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
PubChem CID6257139
Molecular FormulaC17H17ClFN3OS
Molecular Weight365.86 g/mol
Exact Mass365.08
IUPAC Name1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1ccc(OCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H17ClFN3OS/c1-2-20-17(24)22-21-10-12-6-8-13(9-7-12)23-11-14-15(18)4-3-5-16(14)19/h3-10H,2,11H2,1H3,(H2,20,22,24)/b21-10-
InChIKeySMPCGGTXZCJAQG-FBHDLOMBSA-N
XLogP3.88
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 53.88
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-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4580725
1-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea
CID 110338767
1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3646609
N-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818810
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382186
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6155707
methyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 3606509
1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 7710540
[(Z)-[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 5416165
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6902686
1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea
CID 126378381

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea (CID 6257139) is 1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C\c1ccc(OCc2c(F)cccc2Cl)cc1.
What is the InChIKey of 1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is SMPCGGTXZCJAQG-FBHDLOMBSA-N. The full InChI is InChI=1S/C17H17ClFN3OS/c1-2-20-17(24)22-21-10-12-6-8-13(9-7-12)23-11-14-15(18)4-3-5-16(14)19/h3-10H,2,11H2,1H3,(H2,20,22,24)/b21-10-.
What are the key properties of 1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?
1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 365.86 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 6257139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).