1-(2-carbamothioyl-5-chlorophenyl)-3-(3-fluorophenyl)urea

C14H11ClFN3OS — CID 64918096

IUPAC1-(2-carbamothioyl-5-chlorophenyl)-3-(3-fluorophenyl)urea
SMILESNC(=S)c1ccc(Cl)cc1NC(=O)Nc1cccc(F)c1
InChIInChI=1S/C14H11ClFN3OS/c15-8-4-5-11(13(17)21)12(6-8)19-14(20)18-10-3-1-2-9(16)7-10/h1-7H,(H2,17,21)(H2,18,19,20)
InChIKeyYSYIRGHCKIGXFR-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.76
Rot. Bonds3

About 1-(2-carbamothioyl-5-chlorophenyl)-3-(3-fluorophenyl)urea

1-(2-carbamothioyl-5-chlorophenyl)-3-(3-fluorophenyl)urea (PubChem CID 64918096) has the molecular formula C14H11ClFN3OS and a molecular weight of 323.78 g/mol. Its IUPAC name is 1-(2-carbamothioyl-5-chlorophenyl)-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-(2-carbamothioyl-5-chlorophenyl)-3-(3-fluorophenyl)urea
PubChem CID64918096
Molecular FormulaC14H11ClFN3OS
Molecular Weight323.78 g/mol
Exact Mass323.03
IUPAC Name1-(2-carbamothioyl-5-chlorophenyl)-3-(3-fluorophenyl)urea
SMILESNC(=S)c1ccc(Cl)cc1NC(=O)Nc1cccc(F)c1
InChIInChI=1S/C14H11ClFN3OS/c15-8-4-5-11(13(17)21)12(6-8)19-14(20)18-10-3-1-2-9(16)7-10/h1-7H,(H2,17,21)(H2,18,19,20)
InChIKeyYSYIRGHCKIGXFR-UHFFFAOYSA-N
XLogP3.76
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[(3-fluorophenyl)carbamoylamino]benzamide
CID 156854097
N-(2-aminoethyl)-4-chloro-2-[(3-fluorophenyl)carbamoylamino]benzamide
CID 156854090
4-chloro-2-[(3-fluorophenyl)carbamoylamino]-N-(2-hydroxyethyl)benzamide
CID 156854180
2-[(3-fluorophenyl)carbamoylamino]-4-methoxybenzamide
CID 156854115
1-(3-chloro-4-fluorophenyl)-3-(3-fluorophenyl)urea
CID 108893983
1-(3-chlorophenyl)-3-(2,4-difluorophenyl)urea
CID 898171
1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea
CID 82693917
2-[(3-fluorophenyl)carbamoylamino]-4-(trifluoromethoxy)benzamide
CID 156854184
1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea
CID 64917889
1-(2-carbamothioyl-5-chlorophenyl)-3-cyclopropylurea
CID 64920032
1-(3-amino-4-fluorophenyl)-3-(3-fluorophenyl)urea
CID 54910981
4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 10109069

Frequently Asked Questions

What is the IUPAC name of 1-(2-carbamothioyl-5-chlorophenyl)-3-(3-fluorophenyl)urea?
The IUPAC name of 1-(2-carbamothioyl-5-chlorophenyl)-3-(3-fluorophenyl)urea (CID 64918096) is 1-(2-carbamothioyl-5-chlorophenyl)-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-(2-carbamothioyl-5-chlorophenyl)-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-(2-carbamothioyl-5-chlorophenyl)-3-(3-fluorophenyl)urea is NC(=S)c1ccc(Cl)cc1NC(=O)Nc1cccc(F)c1.
What is the InChIKey of 1-(2-carbamothioyl-5-chlorophenyl)-3-(3-fluorophenyl)urea?
The InChIKey is YSYIRGHCKIGXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3OS/c15-8-4-5-11(13(17)21)12(6-8)19-14(20)18-10-3-1-2-9(16)7-10/h1-7H,(H2,17,21)(H2,18,19,20).
What are the key properties of 1-(2-carbamothioyl-5-chlorophenyl)-3-(3-fluorophenyl)urea?
1-(2-carbamothioyl-5-chlorophenyl)-3-(3-fluorophenyl)urea has a molecular weight of 323.78 g/mol, XLogP of 3.76, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carbamothioyl-5-chlorophenyl)-3-(3-fluorophenyl)urea is sourced from PubChem (CID 64918096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).