1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea

C21H19F2N3OS2 — CID 2477157

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea
SMILESCOc1ccccc1Nc1ccc(NC(=S)Nc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C21H19F2N3OS2/c1-27-19-5-3-2-4-18(19)24-14-6-8-15(9-7-14)25-21(28)26-16-10-12-17(13-11-16)29-20(22)23/h2-13,20,24H,1H3,(H2,25,26,28)
InChIKeyHPZCTQHECYFUSN-UHFFFAOYSA-N
MW431.53 g/mol
LogP6.56
Rot. Bonds7

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea (PubChem CID 2477157) has the molecular formula C21H19F2N3OS2 and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea
PubChem CID2477157
Molecular FormulaC21H19F2N3OS2
Molecular Weight431.53 g/mol
Exact Mass431.09
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea
SMILESCOc1ccccc1Nc1ccc(NC(=S)Nc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C21H19F2N3OS2/c1-27-19-5-3-2-4-18(19)24-14-6-8-15(9-7-14)25-21(28)26-16-10-12-17(13-11-16)29-20(22)23/h2-13,20,24H,1H3,(H2,25,26,28)
InChIKeyHPZCTQHECYFUSN-UHFFFAOYSA-N
XLogP6.56
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[4-(2-methoxyanilino)phenyl]thiourea
CID 2487896
1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea
CID 2373479
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2343090
1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2434104
2-methoxy-N-phenylaniline
CID 10910514
methyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate
CID 42964430
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea
CID 7853719
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea
CID 2319011
N-[4-(2-methoxyanilino)phenyl]pentanamide
CID 112987324
2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide
CID 112812209
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea
CID 8624669
N-[4-(2-methoxyanilino)phenyl]cyclopropanecarboxamide
CID 112987323

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea (CID 2477157) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea is COc1ccccc1Nc1ccc(NC(=S)Nc2ccc(SC(F)F)cc2)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea?
The InChIKey is HPZCTQHECYFUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3OS2/c1-27-19-5-3-2-4-18(19)24-14-6-8-15(9-7-14)25-21(28)26-16-10-12-17(13-11-16)29-20(22)23/h2-13,20,24H,1H3,(H2,25,26,28).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea has a molecular weight of 431.53 g/mol, XLogP of 6.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea is sourced from PubChem (CID 2477157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).