S-[2-(diaminomethylideneamino)ethyl] N-[2-fluoro-4-(1,3-thiazol-5-ylsulfamoyl)phenyl]carbamothioate

C13H15FN6O3S3 — CID 175903983

IUPACS-[2-(diaminomethylideneamino)ethyl] N-[2-fluoro-4-(1,3-thiazol-5-ylsulfamoyl)phenyl]carbamothioate
SMILESNC(N)=NCCSC(=O)Nc1ccc(S(=O)(=O)Nc2cncs2)cc1F
InChIInChI=1S/C13H15FN6O3S3/c14-9-5-8(26(22,23)20-11-6-17-7-25-11)1-2-10(9)19-13(21)24-4-3-18-12(15)16/h1-2,5-7,20H,3-4H2,(H,19,21)(H4,15,16,18)
InChIKeyWENYAPGWBAZCEE-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.62
Rot. Bonds7

About S-[2-(diaminomethylideneamino)ethyl] N-[2-fluoro-4-(1,3-thiazol-5-ylsulfamoyl)phenyl]carbamothioate

S-[2-(diaminomethylideneamino)ethyl] N-[2-fluoro-4-(1,3-thiazol-5-ylsulfamoyl)phenyl]carbamothioate (PubChem CID 175903983) has the molecular formula C13H15FN6O3S3 and a molecular weight of 418.50 g/mol. Its IUPAC name is S-[2-(diaminomethylideneamino)ethyl] N-[2-fluoro-4-(1,3-thiazol-5-ylsulfamoyl)phenyl]carbamothioate.

Molecular Properties

Compound NameS-[2-(diaminomethylideneamino)ethyl] N-[2-fluoro-4-(1,3-thiazol-5-ylsulfamoyl)phenyl]carbamothioate
PubChem CID175903983
Molecular FormulaC13H15FN6O3S3
Molecular Weight418.50 g/mol
Exact Mass418.04
IUPAC NameS-[2-(diaminomethylideneamino)ethyl] N-[2-fluoro-4-(1,3-thiazol-5-ylsulfamoyl)phenyl]carbamothioate
SMILESNC(N)=NCCSC(=O)Nc1ccc(S(=O)(=O)Nc2cncs2)cc1F
InChIInChI=1S/C13H15FN6O3S3/c14-9-5-8(26(22,23)20-11-6-17-7-25-11)1-2-10(9)19-13(21)24-4-3-18-12(15)16/h1-2,5-7,20H,3-4H2,(H,19,21)(H4,15,16,18)
InChIKeyWENYAPGWBAZCEE-UHFFFAOYSA-N
XLogP1.62
TPSA152.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 137428998
5-[[4-[(2-amino-2-iminoethyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 137422185
(2,2,2-trifluoroacetyl) 5-[[4-(2-aminoethoxycarbonylamino)-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate
CID 175347159
N-[4-[(2,6-diethylphenyl)sulfamoyl]-2-fluorophenyl]-2-fluorobenzamide
CID 18893361
4-chloro-N-[4-[(2,5-dimethylphenyl)sulfamoyl]-2-fluorophenyl]benzamide
CID 18892609
2,4-dichloro-N-[2-fluoro-4-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl]benzamide
CID 18893127
2-fluoro-N-[2-fluoro-4-(phenylsulfamoyl)phenyl]benzamide
CID 18893255
2-chloro-N-[2-fluoro-4-[(2-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 18892974
2,4-dichloro-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]-2-fluorophenyl]benzamide
CID 18893144
N-[4-[(4-carbamoylphenyl)sulfamoyl]-2-fluorophenyl]-2-chlorobenzamide
CID 18892993
4-fluoro-N-[2-fluoro-4-[(3-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 18893464
3-chloro-N-[2-fluoro-4-[(2-fluorophenyl)sulfamoyl]phenyl]benzamide
CID 18892781

Frequently Asked Questions

What is the IUPAC name of S-[2-(diaminomethylideneamino)ethyl] N-[2-fluoro-4-(1,3-thiazol-5-ylsulfamoyl)phenyl]carbamothioate?
The IUPAC name of S-[2-(diaminomethylideneamino)ethyl] N-[2-fluoro-4-(1,3-thiazol-5-ylsulfamoyl)phenyl]carbamothioate (CID 175903983) is S-[2-(diaminomethylideneamino)ethyl] N-[2-fluoro-4-(1,3-thiazol-5-ylsulfamoyl)phenyl]carbamothioate.
What is the SMILES notation for S-[2-(diaminomethylideneamino)ethyl] N-[2-fluoro-4-(1,3-thiazol-5-ylsulfamoyl)phenyl]carbamothioate?
The canonical SMILES for S-[2-(diaminomethylideneamino)ethyl] N-[2-fluoro-4-(1,3-thiazol-5-ylsulfamoyl)phenyl]carbamothioate is NC(N)=NCCSC(=O)Nc1ccc(S(=O)(=O)Nc2cncs2)cc1F.
What is the InChIKey of S-[2-(diaminomethylideneamino)ethyl] N-[2-fluoro-4-(1,3-thiazol-5-ylsulfamoyl)phenyl]carbamothioate?
The InChIKey is WENYAPGWBAZCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN6O3S3/c14-9-5-8(26(22,23)20-11-6-17-7-25-11)1-2-10(9)19-13(21)24-4-3-18-12(15)16/h1-2,5-7,20H,3-4H2,(H,19,21)(H4,15,16,18).
What are the key properties of S-[2-(diaminomethylideneamino)ethyl] N-[2-fluoro-4-(1,3-thiazol-5-ylsulfamoyl)phenyl]carbamothioate?
S-[2-(diaminomethylideneamino)ethyl] N-[2-fluoro-4-(1,3-thiazol-5-ylsulfamoyl)phenyl]carbamothioate has a molecular weight of 418.50 g/mol, XLogP of 1.62, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(diaminomethylideneamino)ethyl] N-[2-fluoro-4-(1,3-thiazol-5-ylsulfamoyl)phenyl]carbamothioate is sourced from PubChem (CID 175903983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).