1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea

C14H12ClFN2S — CID 8669047

IUPAC1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)NCc1cccc(Cl)c1
InChIInChI=1S/C14H12ClFN2S/c15-11-5-3-4-10(8-11)9-17-14(19)18-13-7-2-1-6-12(13)16/h1-8H,9H2,(H2,17,18,19)
InChIKeyMJQIPZRORZMFTB-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.97
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea

1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea (PubChem CID 8669047) has the molecular formula C14H12ClFN2S and a molecular weight of 294.78 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea
PubChem CID8669047
Molecular FormulaC14H12ClFN2S
Molecular Weight294.78 g/mol
Exact Mass294.04
IUPAC Name1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)NCc1cccc(Cl)c1
InChIInChI=1S/C14H12ClFN2S/c15-11-5-3-4-10(8-11)9-17-14(19)18-13-7-2-1-6-12(13)16/h1-8H,9H2,(H2,17,18,19)
InChIKeyMJQIPZRORZMFTB-UHFFFAOYSA-N
XLogP3.97
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.97
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-[(3-aminophenyl)methyl]-3-(2-fluorophenyl)thiourea
CID 71670525
N-[4-[(3-chlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955540
1-(2-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)methyl]thiourea
CID 166435741
1-(2-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 2298907
3-chloro-N-[2-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
CID 9468642
1-(2,3-dichlorophenyl)-3-(2-fluorophenyl)thiourea
CID 4841872
5-chloro-N-[(3-chlorophenyl)methyl]-2-fluorobenzamide
CID 9079628
1-[(4-chlorophenyl)methyl]-3-(2-methylphenyl)thiourea
CID 797624
2-chloro-N-[(3-chlorophenyl)methyl]-6-fluorobenzamide
CID 2679700
N-[(3-chlorophenyl)methyl]-2-fluoro-6-hydroxybenzamide
CID 104916625
1-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea
CID 100627989
1-(2-fluorophenyl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]thiourea
CID 100669243

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea (CID 8669047) is 1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea is Fc1ccccc1NC(=S)NCc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea?
The InChIKey is MJQIPZRORZMFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2S/c15-11-5-3-4-10(8-11)9-17-14(19)18-13-7-2-1-6-12(13)16/h1-8H,9H2,(H2,17,18,19).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea?
1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea has a molecular weight of 294.78 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 8669047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).