1-amino-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-fluorophenyl]-1-methylurea

C17H19F2N3OS — CID 144933308

IUPAC1-amino-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-fluorophenyl]-1-methylurea
SMILESCCc1ccc(F)c(SCc2c(F)cccc2NC(=O)N(C)N)c1
InChIInChI=1S/C17H19F2N3OS/c1-3-11-7-8-14(19)16(9-11)24-10-12-13(18)5-4-6-15(12)21-17(23)22(2)20/h4-9H,3,10,20H2,1-2H3,(H,21,23)
InChIKeySDOGUIFQNVEDDZ-UHFFFAOYSA-N
MW351.42 g/mol
LogP4.16
Rot. Bonds5

About 1-amino-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-fluorophenyl]-1-methylurea

1-amino-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-fluorophenyl]-1-methylurea (PubChem CID 144933308) has the molecular formula C17H19F2N3OS and a molecular weight of 351.42 g/mol. Its IUPAC name is 1-amino-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-fluorophenyl]-1-methylurea.

Molecular Properties

Compound Name1-amino-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-fluorophenyl]-1-methylurea
PubChem CID144933308
Molecular FormulaC17H19F2N3OS
Molecular Weight351.42 g/mol
Exact Mass351.12
IUPAC Name1-amino-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-fluorophenyl]-1-methylurea
SMILESCCc1ccc(F)c(SCc2c(F)cccc2NC(=O)N(C)N)c1
InChIInChI=1S/C17H19F2N3OS/c1-3-11-7-8-14(19)16(9-11)24-10-12-13(18)5-4-6-15(12)21-17(23)22(2)20/h4-9H,3,10,20H2,1-2H3,(H,21,23)
InChIKeySDOGUIFQNVEDDZ-UHFFFAOYSA-N
XLogP4.16
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 54.16
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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Related Compounds

1-{2-[(4-Methylphenyl)sulfanyl]ethyl}-3-phenylurea
CID 253252
N-{2-Methyl-3-[(4-methylphenyl)sulfanyl]propyl}-N'-phenylurea
CID 3594494
1-[2-(2-Fluorophenyl)ethyl]-3-(4-methylsulfanylphenyl)urea
CID 11500468
1-[2-(2-Fluorophenyl)ethyl]-3-(3-methylsulfanylphenyl)urea
CID 11515007
1-[2-(4-Fluorophenyl)ethyl]-3-(4-methylsulfanylphenyl)urea
CID 11565728
1-[2-(3-Fluorophenyl)ethyl]-3-(4-methylsulfanylphenyl)urea
CID 11645161
1-[2-(3-Fluorophenyl)ethyl]-3-(3-methylsulfanylphenyl)urea
CID 11652421
1-[2-(4-Fluorophenyl)ethyl]-3-[3-(methylsulfanyl)phenyl]urea
CID 11666640
1-[(3,4-Difluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 23792278
1-(2-Methyl-4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 69757154
1,1-Dimethyl-3-[2-methyl-4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea
CID 87705087
1-Amino-3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylurea
CID 117792376

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-fluorophenyl]-1-methylurea?
The IUPAC name of 1-amino-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-fluorophenyl]-1-methylurea (CID 144933308) is 1-amino-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-fluorophenyl]-1-methylurea.
What is the SMILES notation for 1-amino-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-fluorophenyl]-1-methylurea?
The canonical SMILES for 1-amino-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-fluorophenyl]-1-methylurea is CCc1ccc(F)c(SCc2c(F)cccc2NC(=O)N(C)N)c1.
What is the InChIKey of 1-amino-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-fluorophenyl]-1-methylurea?
The InChIKey is SDOGUIFQNVEDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3OS/c1-3-11-7-8-14(19)16(9-11)24-10-12-13(18)5-4-6-15(12)21-17(23)22(2)20/h4-9H,3,10,20H2,1-2H3,(H,21,23).
What are the key properties of 1-amino-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-fluorophenyl]-1-methylurea?
1-amino-3-[2-[(5-ethyl-2-fluorophenyl)sulfanylmethyl]-3-fluorophenyl]-1-methylurea has a molecular weight of 351.42 g/mol, XLogP of 4.16, 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-fluorophenyl)sulfanylmethyl]-3-fluorophenyl]-1-methylurea is sourced from PubChem (CID 144933308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).