S-methyl 2-(aminomethylideneamino)-5-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]benzenecarbothioate

C19H20FN5O2S2 — CID 177010592

IUPACS-methyl 2-(aminomethylideneamino)-5-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]benzenecarbothioate
SMILESCCN(C)SNc1ccc(F)c(Oc2ccc(/N=C/N)c(C(=O)SC)c2)c1C#N
InChIInChI=1S/C19H20FN5O2S2/c1-4-25(2)29-24-17-8-6-15(20)18(14(17)10-21)27-12-5-7-16(23-11-22)13(9-12)19(26)28-3/h5-9,11,24H,4H2,1-3H3,(H2,22,23)
InChIKeyUUONRSLTWRBNOM-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.54
Rot. Bonds8

About S-methyl 2-(aminomethylideneamino)-5-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]benzenecarbothioate

S-methyl 2-(aminomethylideneamino)-5-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]benzenecarbothioate (PubChem CID 177010592) has the molecular formula C19H20FN5O2S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is S-methyl 2-(aminomethylideneamino)-5-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]benzenecarbothioate.

Molecular Properties

Compound NameS-methyl 2-(aminomethylideneamino)-5-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]benzenecarbothioate
PubChem CID177010592
Molecular FormulaC19H20FN5O2S2
Molecular Weight433.53 g/mol
Exact Mass433.10
IUPAC NameS-methyl 2-(aminomethylideneamino)-5-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]benzenecarbothioate
SMILESCCN(C)SNc1ccc(F)c(Oc2ccc(/N=C/N)c(C(=O)SC)c2)c1C#N
InChIInChI=1S/C19H20FN5O2S2/c1-4-25(2)29-24-17-8-6-15(20)18(14(17)10-21)27-12-5-7-16(23-11-22)13(9-12)19(26)28-3/h5-9,11,24H,4H2,1-3H3,(H2,22,23)
InChIKeyUUONRSLTWRBNOM-UHFFFAOYSA-N
XLogP4.54
TPSA103.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 166168027
N-[[4-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-2-methylphenyl]iminomethyl]-N-[8-[2-[4-[2-fluoro-4-(methylamino)phenyl]piperidin-1-yl]acetyl]-8-azaspiro[4.5]decan-3-yl]formamide
CID 166168270
2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 166168481
2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 177011433
3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-methoxybenzonitrile
CID 177011996
2-[3-(dimethylamino)-4-(ethylideneamino)phenoxy]-3,6-difluorobenzonitrile
CID 167237777
2-[3-(8-cyclohexyl-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 177011318
2-[3-acetyl-4-(methylamino)phenoxy]-3-fluoro-6-methylbenzonitrile
CID 166168947
3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile
CID 177011449
3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;molecular hydrogen
CID 177011945
2-[4-[1-[2-[4-[2-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]ethyl]piperidin-1-yl]acetyl]piperidin-4-yl]anilino]-N-formylpentanamide
CID 167237678
2-(3-acetyl-4-aminophenoxy)-3-fluoro-6-methylbenzonitrile
CID 166168415

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-(aminomethylideneamino)-5-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]benzenecarbothioate?
The IUPAC name of S-methyl 2-(aminomethylideneamino)-5-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]benzenecarbothioate (CID 177010592) is S-methyl 2-(aminomethylideneamino)-5-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]benzenecarbothioate.
What is the SMILES notation for S-methyl 2-(aminomethylideneamino)-5-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]benzenecarbothioate?
The canonical SMILES for S-methyl 2-(aminomethylideneamino)-5-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]benzenecarbothioate is CCN(C)SNc1ccc(F)c(Oc2ccc(/N=C/N)c(C(=O)SC)c2)c1C#N.
What is the InChIKey of S-methyl 2-(aminomethylideneamino)-5-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]benzenecarbothioate?
The InChIKey is UUONRSLTWRBNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2S2/c1-4-25(2)29-24-17-8-6-15(20)18(14(17)10-21)27-12-5-7-16(23-11-22)13(9-12)19(26)28-3/h5-9,11,24H,4H2,1-3H3,(H2,22,23).
What are the key properties of S-methyl 2-(aminomethylideneamino)-5-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]benzenecarbothioate?
S-methyl 2-(aminomethylideneamino)-5-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]benzenecarbothioate has a molecular weight of 433.53 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-(aminomethylideneamino)-5-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]benzenecarbothioate is sourced from PubChem (CID 177010592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).