1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea

C18H21F2N3S2 — CID 7853719

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea
SMILESCN(C)[C@@H](CNC(=S)Nc1ccc(SC(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H21F2N3S2/c1-23(2)16(13-6-4-3-5-7-13)12-21-18(24)22-14-8-10-15(11-9-14)25-17(19)20/h3-11,16-17H,12H2,1-2H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyUKKMRDJTDPHJBM-INIZCTEOSA-N
MW381.52 g/mol
LogP4.59
Rot. Bonds7

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea (PubChem CID 7853719) has the molecular formula C18H21F2N3S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea
PubChem CID7853719
Molecular FormulaC18H21F2N3S2
Molecular Weight381.52 g/mol
Exact Mass381.11
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea
SMILESCN(C)[C@@H](CNC(=S)Nc1ccc(SC(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H21F2N3S2/c1-23(2)16(13-6-4-3-5-7-13)12-21-18(24)22-14-8-10-15(11-9-14)25-17(19)20/h3-11,16-17H,12H2,1-2H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyUKKMRDJTDPHJBM-INIZCTEOSA-N
XLogP4.59
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.59
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-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
CID 8657168
1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-ethoxyphenyl)thiourea
CID 7943967
1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea
CID 24501843
1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2434104
1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea
CID 2373479
1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-prop-2-enylthiourea
CID 8742724
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea
CID 8624669
[(1R)-2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium
CID 8656423
1-[(2R)-2-(diethylamino)-2-phenylethyl]-3-(4-methoxyphenyl)thiourea
CID 8656989
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea
CID 8656417
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
CID 41093039
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiourea
CID 8656322

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea (CID 7853719) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea is CN(C)[C@@H](CNC(=S)Nc1ccc(SC(F)F)cc1)c1ccccc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea?
The InChIKey is UKKMRDJTDPHJBM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21F2N3S2/c1-23(2)16(13-6-4-3-5-7-13)12-21-18(24)22-14-8-10-15(11-9-14)25-17(19)20/h3-11,16-17H,12H2,1-2H3,(H2,21,22,24)/t16-/m0/s1.
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea has a molecular weight of 381.52 g/mol, XLogP of 4.59, 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-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea is sourced from PubChem (CID 7853719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).