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

C15H14ClFN2S — CID 17374560

IUPAC1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]thiourea
SMILESFc1ccccc1CNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClFN2S/c16-13-7-5-11(6-8-13)9-18-15(20)19-10-12-3-1-2-4-14(12)17/h1-8H,9-10H2,(H2,18,19,20)
InChIKeyBWVDIUIHSLJHAV-UHFFFAOYSA-N
MW308.81 g/mol
LogP3.64
Rot. Bonds4

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

1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]thiourea (PubChem CID 17374560) has the molecular formula C15H14ClFN2S and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]thiourea
PubChem CID17374560
Molecular FormulaC15H14ClFN2S
Molecular Weight308.81 g/mol
Exact Mass308.06
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]thiourea
SMILESFc1ccccc1CNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClFN2S/c16-13-7-5-11(6-8-13)9-18-15(20)19-10-12-3-1-2-4-14(12)17/h1-8H,9-10H2,(H2,18,19,20)
InChIKeyBWVDIUIHSLJHAV-UHFFFAOYSA-N
XLogP3.64
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 53.64
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

N-Benzyl-N'-(2-chlorobenzyl)thiourea
CID 7942984
N,N'-Di(p-chlorobenzyl)urea
CID 253257
Benzyl-(4-chloro-benzyl)-amine
CID 816344
1-(4-Chlorobenzyl)-3-(2-fluorophenyl)thiourea
CID 883448
1-benzyl-5-(4-chlorophenyl)-1H-imidazole-2-thiol
CID 4868391
1-Benzyl-3-(3-chlorobenzyl)thiourea
CID 7943008
1-[2-(4-Chlorophenyl)ethyl]-3-cyclohexylthiourea
CID 7943416
1-[2-(4-Chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8669389
N-(2-chlorobenzyl)-N'-(2-phenylethyl)thiourea
CID 800273
1-Benzyl-3-(4-fluorobenzyl)thiourea
CID 8619051
5-(4-Chlorophenyl)-1H-imidazole-2-thiol
CID 2743614
Urea, 1,3-bis(3,4-dichlorobenzyl)-2-thio-
CID 3034612

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]thiourea (CID 17374560) is 1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]thiourea is Fc1ccccc1CNC(=S)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]thiourea?
The InChIKey is BWVDIUIHSLJHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2S/c16-13-7-5-11(6-8-13)9-18-15(20)19-10-12-3-1-2-4-14(12)17/h1-8H,9-10H2,(H2,18,19,20).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]thiourea?
1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]thiourea has a molecular weight of 308.81 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 17374560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).