1-[[2-(3-chlorophenyl)sulfanylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea

C16H13ClF3N3O2S — CID 134112085

IUPAC1-[[2-(3-chlorophenyl)sulfanylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(CSc1cccc(Cl)c1)NNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13ClF3N3O2S/c17-11-4-2-6-13(8-11)26-9-14(24)22-23-15(25)21-12-5-1-3-10(7-12)16(18,19)20/h1-8H,9H2,(H,22,24)(H2,21,23,25)
InChIKeyZIGHPOXHSHBVJR-UHFFFAOYSA-N
MW403.81 g/mol
LogP4.30
Rot. Bonds4

About 1-[[2-(3-chlorophenyl)sulfanylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea

1-[[2-(3-chlorophenyl)sulfanylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 134112085) has the molecular formula C16H13ClF3N3O2S and a molecular weight of 403.81 g/mol. Its IUPAC name is 1-[[2-(3-chlorophenyl)sulfanylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[2-(3-chlorophenyl)sulfanylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID134112085
Molecular FormulaC16H13ClF3N3O2S
Molecular Weight403.81 g/mol
Exact Mass403.04
IUPAC Name1-[[2-(3-chlorophenyl)sulfanylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(CSc1cccc(Cl)c1)NNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13ClF3N3O2S/c17-11-4-2-6-13(8-11)26-9-14(24)22-23-15(25)21-12-5-1-3-10(7-12)16(18,19)20/h1-8H,9H2,(H,22,24)(H2,21,23,25)
InChIKeyZIGHPOXHSHBVJR-UHFFFAOYSA-N
XLogP4.30
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.81
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(phenylcarbamoylamino)phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19712457
1-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
CID 4123379
1-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
CID 4653741
2-[3-(trifluoromethyl)phenyl]sulfanylacetohydrazide
CID 60651104
N-(4-acetamidophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 7484943
N-(3-chlorophenyl)-3-[3-(trifluoromethyl)anilino]propanamide
CID 109037972
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 94848227
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1026931
N-(3-chlorophenyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 9055593
chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid
CID 174624155
1-anilino-3-[3-(trifluoromethyl)phenyl]urea
CID 4549363
2-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 62646994

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-chlorophenyl)sulfanylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[2-(3-chlorophenyl)sulfanylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea (CID 134112085) is 1-[[2-(3-chlorophenyl)sulfanylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[2-(3-chlorophenyl)sulfanylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[2-(3-chlorophenyl)sulfanylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea is O=C(CSc1cccc(Cl)c1)NNC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[2-(3-chlorophenyl)sulfanylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZIGHPOXHSHBVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O2S/c17-11-4-2-6-13(8-11)26-9-14(24)22-23-15(25)21-12-5-1-3-10(7-12)16(18,19)20/h1-8H,9H2,(H,22,24)(H2,21,23,25).
What are the key properties of 1-[[2-(3-chlorophenyl)sulfanylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea?
1-[[2-(3-chlorophenyl)sulfanylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 403.81 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-chlorophenyl)sulfanylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 134112085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).