[[4-(diethylamino)-2-[(3,5-difluorophenyl)methoxy]phenyl]methylideneamino]thiourea

C19H22F2N4OS — CID 76572300

IUPAC[[4-(diethylamino)-2-[(3,5-difluorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESCCN(CC)c1ccc(C=NNC(N)=S)c(OCc2cc(F)cc(F)c2)c1
InChIInChI=1S/C19H22F2N4OS/c1-3-25(4-2)17-6-5-14(11-23-24-19(22)27)18(10-17)26-12-13-7-15(20)9-16(21)8-13/h5-11H,3-4,12H2,1-2H3,(H3,22,24,27)
InChIKeyRIEBUSRKBDDIAP-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.56
Rot. Bonds8

About [[4-(diethylamino)-2-[(3,5-difluorophenyl)methoxy]phenyl]methylideneamino]thiourea

[[4-(diethylamino)-2-[(3,5-difluorophenyl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 76572300) has the molecular formula C19H22F2N4OS and a molecular weight of 392.48 g/mol. Its IUPAC name is [[4-(diethylamino)-2-[(3,5-difluorophenyl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-(diethylamino)-2-[(3,5-difluorophenyl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID76572300
Molecular FormulaC19H22F2N4OS
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name[[4-(diethylamino)-2-[(3,5-difluorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESCCN(CC)c1ccc(C=NNC(N)=S)c(OCc2cc(F)cc(F)c2)c1
InChIInChI=1S/C19H22F2N4OS/c1-3-25(4-2)17-6-5-14(11-23-24-19(22)27)18(10-17)26-12-13-7-15(20)9-16(21)8-13/h5-11H,3-4,12H2,1-2H3,(H3,22,24,27)
InChIKeyRIEBUSRKBDDIAP-UHFFFAOYSA-N
XLogP3.56
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [[4-(diethylamino)-2-[(3,5-difluorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-(diethylamino)-2-[(3,5-difluorophenyl)methoxy]phenyl]methylideneamino]thiourea (CID 76572300) is [[4-(diethylamino)-2-[(3,5-difluorophenyl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-(diethylamino)-2-[(3,5-difluorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-(diethylamino)-2-[(3,5-difluorophenyl)methoxy]phenyl]methylideneamino]thiourea is CCN(CC)c1ccc(C=NNC(N)=S)c(OCc2cc(F)cc(F)c2)c1.
What is the InChIKey of [[4-(diethylamino)-2-[(3,5-difluorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is RIEBUSRKBDDIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4OS/c1-3-25(4-2)17-6-5-14(11-23-24-19(22)27)18(10-17)26-12-13-7-15(20)9-16(21)8-13/h5-11H,3-4,12H2,1-2H3,(H3,22,24,27).
What are the key properties of [[4-(diethylamino)-2-[(3,5-difluorophenyl)methoxy]phenyl]methylideneamino]thiourea?
[[4-(diethylamino)-2-[(3,5-difluorophenyl)methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 392.48 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(diethylamino)-2-[(3,5-difluorophenyl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).