1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea

C21H19FN2S — CID 100726835

IUPAC1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
SMILESCc1cccc([C@@H](NC(=S)Nc2ccccc2F)c2ccccc2)c1
InChIInChI=1S/C21H19FN2S/c1-15-8-7-11-17(14-15)20(16-9-3-2-4-10-16)24-21(25)23-19-13-6-5-12-18(19)22/h2-14,20H,1H3,(H2,23,24,25)/t20-/m0/s1
InChIKeyKEXULGFVZIJAAB-FQEVSTJZSA-N
MW350.46 g/mol
LogP5.21
Rot. Bonds4

About 1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea

1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea (PubChem CID 100726835) has the molecular formula C21H19FN2S and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
PubChem CID100726835
Molecular FormulaC21H19FN2S
Molecular Weight350.46 g/mol
Exact Mass350.13
IUPAC Name1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
SMILESCc1cccc([C@@H](NC(=S)Nc2ccccc2F)c2ccccc2)c1
InChIInChI=1S/C21H19FN2S/c1-15-8-7-11-17(14-15)20(16-9-3-2-4-10-16)24-21(25)23-19-13-6-5-12-18(19)22/h2-14,20H,1H3,(H2,23,24,25)/t20-/m0/s1
InChIKeyKEXULGFVZIJAAB-FQEVSTJZSA-N
XLogP5.21
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 100726368
1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216290
1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216260
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 100660810
1-benzhydryl-3-(2-methylphenyl)thiourea
CID 8615084
1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216282
1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726609
1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133216326
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100727004
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100727132
1-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 92693799

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea (CID 100726835) is 1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea is Cc1cccc([C@@H](NC(=S)Nc2ccccc2F)c2ccccc2)c1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea?
The InChIKey is KEXULGFVZIJAAB-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19FN2S/c1-15-8-7-11-17(14-15)20(16-9-3-2-4-10-16)24-21(25)23-19-13-6-5-12-18(19)22/h2-14,20H,1H3,(H2,23,24,25)/t20-/m0/s1.
What are the key properties of 1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea?
1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea has a molecular weight of 350.46 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea is sourced from PubChem (CID 100726835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).