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

C14H11ClF2N2S — CID 8749644

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea
SMILESFc1ccc(NC(=S)NCc2ccccc2F)cc1Cl
InChIInChI=1S/C14H11ClF2N2S/c15-11-7-10(5-6-13(11)17)19-14(20)18-8-9-3-1-2-4-12(9)16/h1-7H,8H2,(H2,18,19,20)
InChIKeyGZGLKITVYXZMPV-UHFFFAOYSA-N
MW312.77 g/mol
LogP4.10
Rot. Bonds3

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

1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea (PubChem CID 8749644) has the molecular formula C14H11ClF2N2S and a molecular weight of 312.77 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea
PubChem CID8749644
Molecular FormulaC14H11ClF2N2S
Molecular Weight312.77 g/mol
Exact Mass312.03
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea
SMILESFc1ccc(NC(=S)NCc2ccccc2F)cc1Cl
InChIInChI=1S/C14H11ClF2N2S/c15-11-7-10(5-6-13(11)17)19-14(20)18-8-9-3-1-2-4-12(9)16/h1-7H,8H2,(H2,18,19,20)
InChIKeyGZGLKITVYXZMPV-UHFFFAOYSA-N
XLogP4.10
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 54.10
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-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100763318
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea
CID 5017956
1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100615226
1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100763294
N-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109189536
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium
CID 8742807
1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea
CID 2421054
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium
CID 8727723
N-(3-chloro-4-fluorophenyl)-2-phenylacetamide
CID 871803

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea (CID 8749644) is 1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea is Fc1ccc(NC(=S)NCc2ccccc2F)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea?
The InChIKey is GZGLKITVYXZMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N2S/c15-11-7-10(5-6-13(11)17)19-14(20)18-8-9-3-1-2-4-12(9)16/h1-7H,8H2,(H2,18,19,20).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea has a molecular weight of 312.77 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 8749644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).