1-amino-3-[2-[(5-ethyl-2-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-1-methylurea

C19H22F3N3OS — CID 144934036

IUPAC1-amino-3-[2-[(5-ethyl-2-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-1-methylurea
SMILESCCc1ccc(C)c(SCc2c(NC(=O)N(C)N)cccc2C(F)(F)F)c1
InChIInChI=1S/C19H22F3N3OS/c1-4-13-9-8-12(2)17(10-13)27-11-14-15(19(20,21)22)6-5-7-16(14)24-18(26)25(3)23/h5-10H,4,11,23H2,1-3H3,(H,24,26)
InChIKeyNMLRMYHWCPIKBK-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.21
Rot. Bonds5

About 1-amino-3-[2-[(5-ethyl-2-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-1-methylurea

1-amino-3-[2-[(5-ethyl-2-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-1-methylurea (PubChem CID 144934036) has the molecular formula C19H22F3N3OS and a molecular weight of 397.47 g/mol. Its IUPAC name is 1-amino-3-[2-[(5-ethyl-2-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-amino-3-[2-[(5-ethyl-2-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-1-methylurea
PubChem CID144934036
Molecular FormulaC19H22F3N3OS
Molecular Weight397.47 g/mol
Exact Mass397.14
IUPAC Name1-amino-3-[2-[(5-ethyl-2-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-1-methylurea
SMILESCCc1ccc(C)c(SCc2c(NC(=O)N(C)N)cccc2C(F)(F)F)c1
InChIInChI=1S/C19H22F3N3OS/c1-4-13-9-8-12(2)17(10-13)27-11-14-15(19(20,21)22)6-5-7-16(14)24-18(26)25(3)23/h5-10H,4,11,23H2,1-3H3,(H,24,26)
InChIKeyNMLRMYHWCPIKBK-UHFFFAOYSA-N
XLogP5.21
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.21
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-[2-[(5-ethyl-2-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-1-methylurea?
The IUPAC name of 1-amino-3-[2-[(5-ethyl-2-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-1-methylurea (CID 144934036) is 1-amino-3-[2-[(5-ethyl-2-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-1-methylurea.
What is the SMILES notation for 1-amino-3-[2-[(5-ethyl-2-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-1-methylurea?
The canonical SMILES for 1-amino-3-[2-[(5-ethyl-2-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-1-methylurea is CCc1ccc(C)c(SCc2c(NC(=O)N(C)N)cccc2C(F)(F)F)c1.
What is the InChIKey of 1-amino-3-[2-[(5-ethyl-2-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-1-methylurea?
The InChIKey is NMLRMYHWCPIKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3OS/c1-4-13-9-8-12(2)17(10-13)27-11-14-15(19(20,21)22)6-5-7-16(14)24-18(26)25(3)23/h5-10H,4,11,23H2,1-3H3,(H,24,26).
What are the key properties of 1-amino-3-[2-[(5-ethyl-2-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-1-methylurea?
1-amino-3-[2-[(5-ethyl-2-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-1-methylurea has a molecular weight of 397.47 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-[(5-ethyl-2-methylphenyl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-1-methylurea is sourced from PubChem (CID 144934036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).