1-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea

C20H25FN4OS — CID 76572079

IUPAC1-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
SMILESCCN(CC)c1ccc(C=NNC(=S)NC)c(OCc2ccc(F)cc2)c1
InChIInChI=1S/C20H25FN4OS/c1-4-25(5-2)18-11-8-16(13-23-24-20(27)22-3)19(12-18)26-14-15-6-9-17(21)10-7-15/h6-13H,4-5,14H2,1-3H3,(H2,22,24,27)
InChIKeyGGSYJWRYCZGFNL-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.68
Rot. Bonds8

About 1-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea

1-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea (PubChem CID 76572079) has the molecular formula C20H25FN4OS and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
PubChem CID76572079
Molecular FormulaC20H25FN4OS
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC Name1-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
SMILESCCN(CC)c1ccc(C=NNC(=S)NC)c(OCc2ccc(F)cc2)c1
InChIInChI=1S/C20H25FN4OS/c1-4-25(5-2)18-11-8-16(13-23-24-20(27)22-3)19(12-18)26-14-15-6-9-17(21)10-7-15/h6-13H,4-5,14H2,1-3H3,(H2,22,24,27)
InChIKeyGGSYJWRYCZGFNL-UHFFFAOYSA-N
XLogP3.68
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.68
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 1-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea (CID 76572079) is 1-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea is CCN(CC)c1ccc(C=NNC(=S)NC)c(OCc2ccc(F)cc2)c1.
What is the InChIKey of 1-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
The InChIKey is GGSYJWRYCZGFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4OS/c1-4-25(5-2)18-11-8-16(13-23-24-20(27)22-3)19(12-18)26-14-15-6-9-17(21)10-7-15/h6-13H,4-5,14H2,1-3H3,(H2,22,24,27).
What are the key properties of 1-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
1-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea has a molecular weight of 388.51 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(diethylamino)-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 76572079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).