1-amino-3-[3-cyclopropyl-2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-1-methylurea

C20H22F3N3OS — CID 144933260

IUPAC1-amino-3-[3-cyclopropyl-2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-1-methylurea
SMILESCc1ccc(C(F)(F)F)c(SCc2c(NC(=O)N(C)N)cccc2C2CC2)c1
InChIInChI=1S/C20H22F3N3OS/c1-12-6-9-16(20(21,22)23)18(10-12)28-11-15-14(13-7-8-13)4-3-5-17(15)25-19(27)26(2)24/h3-6,9-10,13H,7-8,11,24H2,1-2H3,(H,25,27)
InChIKeyRLEGEVIXAHIZJO-UHFFFAOYSA-N
MW409.48 g/mol
LogP5.52
Rot. Bonds5

About 1-amino-3-[3-cyclopropyl-2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-1-methylurea

1-amino-3-[3-cyclopropyl-2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-1-methylurea (PubChem CID 144933260) has the molecular formula C20H22F3N3OS and a molecular weight of 409.48 g/mol. Its IUPAC name is 1-amino-3-[3-cyclopropyl-2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-1-methylurea.

Molecular Properties

Compound Name1-amino-3-[3-cyclopropyl-2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-1-methylurea
PubChem CID144933260
Molecular FormulaC20H22F3N3OS
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC Name1-amino-3-[3-cyclopropyl-2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-1-methylurea
SMILESCc1ccc(C(F)(F)F)c(SCc2c(NC(=O)N(C)N)cccc2C2CC2)c1
InChIInChI=1S/C20H22F3N3OS/c1-12-6-9-16(20(21,22)23)18(10-12)28-11-15-14(13-7-8-13)4-3-5-17(15)25-19(27)26(2)24/h3-6,9-10,13H,7-8,11,24H2,1-2H3,(H,25,27)
InChIKeyRLEGEVIXAHIZJO-UHFFFAOYSA-N
XLogP5.52
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-cyclopropyl-2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-1-methylurea?
The IUPAC name of 1-amino-3-[3-cyclopropyl-2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-1-methylurea (CID 144933260) is 1-amino-3-[3-cyclopropyl-2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-1-methylurea.
What is the SMILES notation for 1-amino-3-[3-cyclopropyl-2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-1-methylurea?
The canonical SMILES for 1-amino-3-[3-cyclopropyl-2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-1-methylurea is Cc1ccc(C(F)(F)F)c(SCc2c(NC(=O)N(C)N)cccc2C2CC2)c1.
What is the InChIKey of 1-amino-3-[3-cyclopropyl-2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-1-methylurea?
The InChIKey is RLEGEVIXAHIZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3OS/c1-12-6-9-16(20(21,22)23)18(10-12)28-11-15-14(13-7-8-13)4-3-5-17(15)25-19(27)26(2)24/h3-6,9-10,13H,7-8,11,24H2,1-2H3,(H,25,27).
What are the key properties of 1-amino-3-[3-cyclopropyl-2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-1-methylurea?
1-amino-3-[3-cyclopropyl-2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-1-methylurea has a molecular weight of 409.48 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-cyclopropyl-2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-1-methylurea is sourced from PubChem (CID 144933260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).