1,3-diamino-1-[3-cyclopropyl-2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methylurea

C19H21F3N4OS — CID 144933240

IUPAC1,3-diamino-1-[3-cyclopropyl-2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methylurea
SMILESCN(N)C(=O)N(N)c1cccc(C2CC2)c1CSc1ccccc1C(F)(F)F
InChIInChI=1S/C19H21F3N4OS/c1-25(23)18(27)26(24)16-7-4-5-13(12-9-10-12)14(16)11-28-17-8-3-2-6-15(17)19(20,21)22/h2-8,12H,9-11,23-24H2,1H3
InChIKeyOCCRXMMFVKRCEU-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.48
Rot. Bonds5

About 1,3-diamino-1-[3-cyclopropyl-2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methylurea

1,3-diamino-1-[3-cyclopropyl-2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methylurea (PubChem CID 144933240) has the molecular formula C19H21F3N4OS and a molecular weight of 410.47 g/mol. Its IUPAC name is 1,3-diamino-1-[3-cyclopropyl-2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[3-cyclopropyl-2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methylurea
PubChem CID144933240
Molecular FormulaC19H21F3N4OS
Molecular Weight410.47 g/mol
Exact Mass410.14
IUPAC Name1,3-diamino-1-[3-cyclopropyl-2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methylurea
SMILESCN(N)C(=O)N(N)c1cccc(C2CC2)c1CSc1ccccc1C(F)(F)F
InChIInChI=1S/C19H21F3N4OS/c1-25(23)18(27)26(24)16-7-4-5-13(12-9-10-12)14(16)11-28-17-8-3-2-6-15(17)19(20,21)22/h2-8,12H,9-11,23-24H2,1H3
InChIKeyOCCRXMMFVKRCEU-UHFFFAOYSA-N
XLogP4.48
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1,3-diamino-1-[3-cyclopropyl-2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[3-cyclopropyl-2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methylurea (CID 144933240) is 1,3-diamino-1-[3-cyclopropyl-2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[3-cyclopropyl-2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[3-cyclopropyl-2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methylurea is CN(N)C(=O)N(N)c1cccc(C2CC2)c1CSc1ccccc1C(F)(F)F.
What is the InChIKey of 1,3-diamino-1-[3-cyclopropyl-2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methylurea?
The InChIKey is OCCRXMMFVKRCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4OS/c1-25(23)18(27)26(24)16-7-4-5-13(12-9-10-12)14(16)11-28-17-8-3-2-6-15(17)19(20,21)22/h2-8,12H,9-11,23-24H2,1H3.
What are the key properties of 1,3-diamino-1-[3-cyclopropyl-2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methylurea?
1,3-diamino-1-[3-cyclopropyl-2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methylurea has a molecular weight of 410.47 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-cyclopropyl-2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methylurea is sourced from PubChem (CID 144933240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).