[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea

C18H17ClFN3O3S — CID 102535138

IUPAC[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea
SMILESCOc1cc(/C=C/C(=O)NNC(N)=S)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C18H17ClFN3O3S/c1-25-16-9-11(6-8-17(24)22-23-18(21)27)5-7-15(16)26-10-12-13(19)3-2-4-14(12)20/h2-9H,10H2,1H3,(H,22,24)(H3,21,23,27)/b8-6+
InChIKeyUDDKQAGGALROLN-SOFGYWHQSA-N
MW409.87 g/mol
LogP2.94
Rot. Bonds6

About [[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea

[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea (PubChem CID 102535138) has the molecular formula C18H17ClFN3O3S and a molecular weight of 409.87 g/mol. Its IUPAC name is [[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea
PubChem CID102535138
Molecular FormulaC18H17ClFN3O3S
Molecular Weight409.87 g/mol
Exact Mass409.07
IUPAC Name[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea
SMILESCOc1cc(/C=C/C(=O)NNC(N)=S)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C18H17ClFN3O3S/c1-25-16-9-11(6-8-17(24)22-23-18(21)27)5-7-15(16)26-10-12-13(19)3-2-4-14(12)20/h2-9H,10H2,1H3,(H,22,24)(H3,21,23,27)/b8-6+
InChIKeyUDDKQAGGALROLN-SOFGYWHQSA-N
XLogP2.94
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]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

3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984780
2-[2-[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 102535139
(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enylprop-2-enamide
CID 19191846
2-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 110339029
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 4132324
N-[(carbamothioylamino)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3499087
methyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]butanoate
CID 102534653
N-(3-chloro-4-methylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 4189478
2-amino-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110339039
(2,6-dichlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2370953
[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium
CID 5010778
(E)-N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 44957906

Frequently Asked Questions

What is the IUPAC name of [[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea?
The IUPAC name of [[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea (CID 102535138) is [[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea.
What is the SMILES notation for [[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea?
The canonical SMILES for [[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea is COc1cc(/C=C/C(=O)NNC(N)=S)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of [[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea?
The InChIKey is UDDKQAGGALROLN-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H17ClFN3O3S/c1-25-16-9-11(6-8-17(24)22-23-18(21)27)5-7-15(16)26-10-12-13(19)3-2-4-14(12)20/h2-9H,10H2,1H3,(H,22,24)(H3,21,23,27)/b8-6+.
What are the key properties of [[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea?
[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea has a molecular weight of 409.87 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea is sourced from PubChem (CID 102535138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).