1-[4-(diethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]thiourea

C18H21F2N3S — CID 3849340

IUPAC1-[4-(diethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]thiourea
SMILESCCN(CC)c1ccc(NC(=S)NCc2cc(F)ccc2F)cc1
InChIInChI=1S/C18H21F2N3S/c1-3-23(4-2)16-8-6-15(7-9-16)22-18(24)21-12-13-11-14(19)5-10-17(13)20/h5-11H,3-4,12H2,1-2H3,(H2,21,22,24)
InChIKeyHOGAVLKCDCSRRH-UHFFFAOYSA-N
MW349.45 g/mol
LogP4.30
Rot. Bonds6

About 1-[4-(diethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]thiourea

1-[4-(diethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]thiourea (PubChem CID 3849340) has the molecular formula C18H21F2N3S and a molecular weight of 349.45 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]thiourea
PubChem CID3849340
Molecular FormulaC18H21F2N3S
Molecular Weight349.45 g/mol
Exact Mass349.14
IUPAC Name1-[4-(diethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]thiourea
SMILESCCN(CC)c1ccc(NC(=S)NCc2cc(F)ccc2F)cc1
InChIInChI=1S/C18H21F2N3S/c1-3-23(4-2)16-8-6-15(7-9-16)22-18(24)21-12-13-11-14(19)5-10-17(13)20/h5-11H,3-4,12H2,1-2H3,(H2,21,22,24)
InChIKeyHOGAVLKCDCSRRH-UHFFFAOYSA-N
XLogP4.30
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-[(2,5-difluorophenyl)methyl]thiourea
CID 3868173
1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride
CID 117067446
1-[4-(diethylamino)phenyl]-3-propylthiourea
CID 7942260
1-[4-(diethylamino)phenyl]-3-(2,5-difluorophenyl)urea
CID 3383505
N-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)acetamide
CID 849192
N-[4-(diethylamino)phenyl]-N'-(2,4-difluorophenyl)oxamide
CID 108530640
N-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide
CID 881518
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
N-[4-(diethylamino)phenyl]-2,5-difluorobenzenesulfonamide
CID 9234931
1-[4-(diethylamino)phenyl]-3-(2,4-difluorophenyl)urea
CID 970808
N-[4-(diethylamino)phenyl]-N'-(4-fluorophenyl)oxamide
CID 108512632
1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3766873

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]thiourea?
The IUPAC name of 1-[4-(diethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]thiourea (CID 3849340) is 1-[4-(diethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]thiourea is CCN(CC)c1ccc(NC(=S)NCc2cc(F)ccc2F)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]thiourea?
The InChIKey is HOGAVLKCDCSRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3S/c1-3-23(4-2)16-8-6-15(7-9-16)22-18(24)21-12-13-11-14(19)5-10-17(13)20/h5-11H,3-4,12H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[4-(diethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]thiourea?
1-[4-(diethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]thiourea has a molecular weight of 349.45 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]thiourea is sourced from PubChem (CID 3849340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).