1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

C22H21FN2S2 — CID 100646112

IUPAC1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(CSc2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H21FN2S2/c1-16(18-9-11-19(23)12-10-18)24-22(26)25-20-13-7-17(8-14-20)15-27-21-5-3-2-4-6-21/h2-14,16H,15H2,1H3,(H2,24,25,26)/t16-/m0/s1
InChIKeyDXYOBAIHNCINRX-INIZCTEOSA-N
MW396.56 g/mol
LogP6.17
Rot. Bonds6

About 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (PubChem CID 100646112) has the molecular formula C22H21FN2S2 and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
PubChem CID100646112
Molecular FormulaC22H21FN2S2
Molecular Weight396.56 g/mol
Exact Mass396.11
IUPAC Name1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(CSc2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H21FN2S2/c1-16(18-9-11-19(23)12-10-18)24-22(26)25-20-13-7-17(8-14-20)15-27-21-5-3-2-4-6-21/h2-14,16H,15H2,1H3,(H2,24,25,26)/t16-/m0/s1
InChIKeyDXYOBAIHNCINRX-INIZCTEOSA-N
XLogP6.17
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959
1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100662034
1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100650455
1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 1316504
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100716836
1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 78752939
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 84836162
1-[(1R)-1-(4-methoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100652076
1-(4-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 9217668
1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 133154759
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100746717

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (CID 100646112) is 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is C[C@H](NC(=S)Nc1ccc(CSc2ccccc2)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The InChIKey is DXYOBAIHNCINRX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21FN2S2/c1-16(18-9-11-19(23)12-10-18)24-22(26)25-20-13-7-17(8-14-20)15-27-21-5-3-2-4-6-21/h2-14,16H,15H2,1H3,(H2,24,25,26)/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea has a molecular weight of 396.56 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is sourced from PubChem (CID 100646112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).