1,3-diamino-1-[3-cyclopropyl-2-[(5-fluoro-2-methoxyphenyl)sulfanylmethyl]phenyl]urea;ethane

C20H27FN4O2S — CID 144933964

IUPAC1,3-diamino-1-[3-cyclopropyl-2-[(5-fluoro-2-methoxyphenyl)sulfanylmethyl]phenyl]urea;ethane
SMILESCC.COc1ccc(F)cc1SCc1c(C2CC2)cccc1N(N)C(=O)NN
InChIInChI=1S/C18H21FN4O2S.C2H6/c1-25-16-8-7-12(19)9-17(16)26-10-14-13(11-5-6-11)3-2-4-15(14)23(21)18(24)22-20;1-2/h2-4,7-9,11H,5-6,10,20-21H2,1H3,(H,22,24);1-2H3
InChIKeyCOUVXOUHADQLET-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.29
Rot. Bonds6

About 1,3-diamino-1-[3-cyclopropyl-2-[(5-fluoro-2-methoxyphenyl)sulfanylmethyl]phenyl]urea;ethane

1,3-diamino-1-[3-cyclopropyl-2-[(5-fluoro-2-methoxyphenyl)sulfanylmethyl]phenyl]urea;ethane (PubChem CID 144933964) has the molecular formula C20H27FN4O2S and a molecular weight of 406.53 g/mol. Its IUPAC name is 1,3-diamino-1-[3-cyclopropyl-2-[(5-fluoro-2-methoxyphenyl)sulfanylmethyl]phenyl]urea;ethane.

Molecular Properties

Compound Name1,3-diamino-1-[3-cyclopropyl-2-[(5-fluoro-2-methoxyphenyl)sulfanylmethyl]phenyl]urea;ethane
PubChem CID144933964
Molecular FormulaC20H27FN4O2S
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC Name1,3-diamino-1-[3-cyclopropyl-2-[(5-fluoro-2-methoxyphenyl)sulfanylmethyl]phenyl]urea;ethane
SMILESCC.COc1ccc(F)cc1SCc1c(C2CC2)cccc1N(N)C(=O)NN
InChIInChI=1S/C18H21FN4O2S.C2H6/c1-25-16-8-7-12(19)9-17(16)26-10-14-13(11-5-6-11)3-2-4-15(14)23(21)18(24)22-20;1-2/h2-4,7-9,11H,5-6,10,20-21H2,1H3,(H,22,24);1-2H3
InChIKeyCOUVXOUHADQLET-UHFFFAOYSA-N
XLogP4.29
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(5-bromo-2-methoxyphenyl)sulfanylmethyl]-3-cyclopropylphenyl]-1-methylhydrazine
CID 144934022
1,3-diamino-1-[3-cyclopropyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]urea
CID 134548027
[3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645686
1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea
CID 144597871
1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
CID 146633047
1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea
CID 146632599
methyl 2-[cyclopropyl(methyl)amino]-2-(5-fluoro-2-methoxyphenyl)acetate
CID 116857401
2-bromo-1-[(2-cyclopropyl-6-methoxyphenyl)methoxy]-4-fluorobenzene;methyl formate
CID 144860547
2-cyclopentyl-4-fluoro-1-methoxybenzene
CID 67457026
2-amino-3-(5-fluoro-2-methoxyphenyl)propanehydrazide
CID 116848579
[2-cyclohexyl-1-(5-fluoro-2-methoxyphenyl)ethyl]hydrazine
CID 105330836
1,3-diamino-1-[3-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]phenyl]-3-methylurea;methoxymethane
CID 144934037

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-cyclopropyl-2-[(5-fluoro-2-methoxyphenyl)sulfanylmethyl]phenyl]urea;ethane?
The IUPAC name of 1,3-diamino-1-[3-cyclopropyl-2-[(5-fluoro-2-methoxyphenyl)sulfanylmethyl]phenyl]urea;ethane (CID 144933964) is 1,3-diamino-1-[3-cyclopropyl-2-[(5-fluoro-2-methoxyphenyl)sulfanylmethyl]phenyl]urea;ethane.
What is the SMILES notation for 1,3-diamino-1-[3-cyclopropyl-2-[(5-fluoro-2-methoxyphenyl)sulfanylmethyl]phenyl]urea;ethane?
The canonical SMILES for 1,3-diamino-1-[3-cyclopropyl-2-[(5-fluoro-2-methoxyphenyl)sulfanylmethyl]phenyl]urea;ethane is CC.COc1ccc(F)cc1SCc1c(C2CC2)cccc1N(N)C(=O)NN.
What is the InChIKey of 1,3-diamino-1-[3-cyclopropyl-2-[(5-fluoro-2-methoxyphenyl)sulfanylmethyl]phenyl]urea;ethane?
The InChIKey is COUVXOUHADQLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2S.C2H6/c1-25-16-8-7-12(19)9-17(16)26-10-14-13(11-5-6-11)3-2-4-15(14)23(21)18(24)22-20;1-2/h2-4,7-9,11H,5-6,10,20-21H2,1H3,(H,22,24);1-2H3.
What are the key properties of 1,3-diamino-1-[3-cyclopropyl-2-[(5-fluoro-2-methoxyphenyl)sulfanylmethyl]phenyl]urea;ethane?
1,3-diamino-1-[3-cyclopropyl-2-[(5-fluoro-2-methoxyphenyl)sulfanylmethyl]phenyl]urea;ethane has a molecular weight of 406.53 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-cyclopropyl-2-[(5-fluoro-2-methoxyphenyl)sulfanylmethyl]phenyl]urea;ethane is sourced from PubChem (CID 144933964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).