1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea

C23H23F2N3S2 — CID 2373479

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea
SMILESCC(C)N(c1ccccc1)c1ccc(NC(=S)Nc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C23H23F2N3S2/c1-16(2)28(19-6-4-3-5-7-19)20-12-8-17(9-13-20)26-23(29)27-18-10-14-21(15-11-18)30-22(24)25/h3-16,22H,1-2H3,(H2,26,27,29)
InChIKeyBRVNMJSDHWUDBX-UHFFFAOYSA-N
MW443.59 g/mol
LogP7.36
Rot. Bonds7

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea (PubChem CID 2373479) has the molecular formula C23H23F2N3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea
PubChem CID2373479
Molecular FormulaC23H23F2N3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea
SMILESCC(C)N(c1ccccc1)c1ccc(NC(=S)Nc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C23H23F2N3S2/c1-16(2)28(19-6-4-3-5-7-19)20-12-8-17(9-13-20)26-23(29)27-18-10-14-21(15-11-18)30-22(24)25/h3-16,22H,1-2H3,(H2,26,27,29)
InChIKeyBRVNMJSDHWUDBX-UHFFFAOYSA-N
XLogP7.36
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2434104
1-[4-(difluoromethylsulfanyl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]phenyl]thiourea
CID 55353467
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea
CID 7853719
1-cyclohexyl-3-[4-(N-propan-2-ylanilino)phenyl]thiourea
CID 23795770
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea
CID 2319011
1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea
CID 2477157
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea
CID 8624669
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
CID 8657168
1-(4-chlorophenyl)-3-[4-(N-propan-2-ylanilino)phenyl]urea
CID 2359267
1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2373414
N-[4-(difluoromethylsulfanyl)phenyl]-2-phenoxypropanamide
CID 43011433
4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496914

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea (CID 2373479) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea is CC(C)N(c1ccccc1)c1ccc(NC(=S)Nc2ccc(SC(F)F)cc2)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea?
The InChIKey is BRVNMJSDHWUDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3S2/c1-16(2)28(19-6-4-3-5-7-19)20-12-8-17(9-13-20)26-23(29)27-18-10-14-21(15-11-18)30-22(24)25/h3-16,22H,1-2H3,(H2,26,27,29).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea has a molecular weight of 443.59 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea is sourced from PubChem (CID 2373479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).