1,3-diamino-1-ethyl-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]urea

C19H22F4N4OS — CID 144933234

IUPAC1,3-diamino-1-ethyl-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]urea
SMILESCCc1ccc(F)c(SCc2c(N(N)C(=O)N(N)CC)cccc2C(F)(F)F)c1
InChIInChI=1S/C19H22F4N4OS/c1-3-12-8-9-15(20)17(10-12)29-11-13-14(19(21,22)23)6-5-7-16(13)27(25)18(28)26(24)4-2/h5-10H,3-4,11,24-25H2,1-2H3
InChIKeyXVFQNNPRSHXBMA-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.69
Rot. Bonds6

About 1,3-diamino-1-ethyl-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]urea

1,3-diamino-1-ethyl-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 144933234) has the molecular formula C19H22F4N4OS and a molecular weight of 430.47 g/mol. Its IUPAC name is 1,3-diamino-1-ethyl-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-ethyl-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID144933234
Molecular FormulaC19H22F4N4OS
Molecular Weight430.47 g/mol
Exact Mass430.15
IUPAC Name1,3-diamino-1-ethyl-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]urea
SMILESCCc1ccc(F)c(SCc2c(N(N)C(=O)N(N)CC)cccc2C(F)(F)F)c1
InChIInChI=1S/C19H22F4N4OS/c1-3-12-8-9-15(20)17(10-12)29-11-13-14(19(21,22)23)6-5-7-16(13)27(25)18(28)26(24)4-2/h5-10H,3-4,11,24-25H2,1-2H3
InChIKeyXVFQNNPRSHXBMA-UHFFFAOYSA-N
XLogP4.69
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.69
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-ethyl-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1,3-diamino-1-ethyl-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]urea (CID 144933234) is 1,3-diamino-1-ethyl-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-ethyl-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1,3-diamino-1-ethyl-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]urea is CCc1ccc(F)c(SCc2c(N(N)C(=O)N(N)CC)cccc2C(F)(F)F)c1.
What is the InChIKey of 1,3-diamino-1-ethyl-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is XVFQNNPRSHXBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4N4OS/c1-3-12-8-9-15(20)17(10-12)29-11-13-14(19(21,22)23)6-5-7-16(13)27(25)18(28)26(24)4-2/h5-10H,3-4,11,24-25H2,1-2H3.
What are the key properties of 1,3-diamino-1-ethyl-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]urea?
1,3-diamino-1-ethyl-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 430.47 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-ethyl-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 144933234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).