1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

C21H19FN2S2 — CID 100763294

IUPAC1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESFc1ccccc1CNC(=S)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C21H19FN2S2/c22-20-9-5-4-6-17(20)14-23-21(25)24-18-12-10-16(11-13-18)15-26-19-7-2-1-3-8-19/h1-13H,14-15H2,(H2,23,24,25)
InChIKeyPJRPILOENIJSQX-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.60
Rot. Bonds6

About 1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (PubChem CID 100763294) has the molecular formula C21H19FN2S2 and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
PubChem CID100763294
Molecular FormulaC21H19FN2S2
Molecular Weight382.53 g/mol
Exact Mass382.10
IUPAC Name1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESFc1ccccc1CNC(=S)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C21H19FN2S2/c22-20-9-5-4-6-17(20)14-23-21(25)24-18-12-10-16(11-13-18)15-26-19-7-2-1-3-8-19/h1-13H,14-15H2,(H2,23,24,25)
InChIKeyPJRPILOENIJSQX-UHFFFAOYSA-N
XLogP5.60
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.60
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-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 1316504
3-(2-fluorophenyl)-N-[4-(phenylsulfanylmethyl)phenyl]propanamide
CID 100714513
1-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100763318
1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100757178
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100587130
1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 8749644
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100646112
1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100662034
1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100682404
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100599339
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100591769
2-(4-chloro-2-fluorophenyl)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 100757828

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (CID 100763294) is 1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is Fc1ccccc1CNC(=S)Nc1ccc(CSc2ccccc2)cc1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The InChIKey is PJRPILOENIJSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2S2/c22-20-9-5-4-6-17(20)14-23-21(25)24-18-12-10-16(11-13-18)15-26-19-7-2-1-3-8-19/h1-13H,14-15H2,(H2,23,24,25).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea has a molecular weight of 382.53 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is sourced from PubChem (CID 100763294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).