[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]thiourea

C14H13ClFN5O2S — CID 91970110

IUPAC[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]thiourea
SMILESCCOc1cc(C=NNC(N)=S)ccc1Oc1nc(Cl)ncc1F
InChIInChI=1S/C14H13ClFN5O2S/c1-2-22-11-5-8(6-19-21-14(17)24)3-4-10(11)23-12-9(16)7-18-13(15)20-12/h3-7H,2H2,1H3,(H3,17,21,24)
InChIKeyZUKZLORLVDSFJJ-UHFFFAOYSA-N
MW369.81 g/mol
LogP2.63
Rot. Bonds6

About [[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]thiourea

[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]thiourea (PubChem CID 91970110) has the molecular formula C14H13ClFN5O2S and a molecular weight of 369.81 g/mol. Its IUPAC name is [[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]thiourea
PubChem CID91970110
Molecular FormulaC14H13ClFN5O2S
Molecular Weight369.81 g/mol
Exact Mass369.05
IUPAC Name[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]thiourea
SMILESCCOc1cc(C=NNC(N)=S)ccc1Oc1nc(Cl)ncc1F
InChIInChI=1S/C14H13ClFN5O2S/c1-2-22-11-5-8(6-19-21-14(17)24)3-4-10(11)23-12-9(16)7-18-13(15)20-12/h3-7H,2H2,1H3,(H3,17,21,24)
InChIKeyZUKZLORLVDSFJJ-UHFFFAOYSA-N
XLogP2.63
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
[[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea
CID 76872315
[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135555015
N-[(E)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 6884079
N-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
CID 3295134
[(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea
CID 168534432
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
CID 1002001
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
CID 5412812
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 3544367
[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
CID 900230
[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 4542145
[(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea
CID 168534419

Frequently Asked Questions

What is the IUPAC name of [[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]thiourea?
The IUPAC name of [[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]thiourea (CID 91970110) is [[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]thiourea is CCOc1cc(C=NNC(N)=S)ccc1Oc1nc(Cl)ncc1F.
What is the InChIKey of [[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]thiourea?
The InChIKey is ZUKZLORLVDSFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN5O2S/c1-2-22-11-5-8(6-19-21-14(17)24)3-4-10(11)23-12-9(16)7-18-13(15)20-12/h3-7H,2H2,1H3,(H3,17,21,24).
What are the key properties of [[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]thiourea?
[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]thiourea has a molecular weight of 369.81 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 91970110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).