N'-(benzylsulfamoyl)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide

C15H21N7O2S3 — CID 12881451

IUPACN'-(benzylsulfamoyl)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide
SMILESNC(N)=Nc1nc(CSCC/C(N)=N/S(=O)(=O)NCc2ccccc2)cs1
InChIInChI=1S/C15H21N7O2S3/c16-13(22-27(23,24)19-8-11-4-2-1-3-5-11)6-7-25-9-12-10-26-15(20-12)21-14(17)18/h1-5,10,19H,6-9H2,(H2,16,22)(H4,17,18,20,21)
InChIKeyGPKFYUOPPKTXPG-UHFFFAOYSA-N
MW427.58 g/mol
LogP1.06
Rot. Bonds10

About N'-(benzylsulfamoyl)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide

N'-(benzylsulfamoyl)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide (PubChem CID 12881451) has the molecular formula C15H21N7O2S3 and a molecular weight of 427.58 g/mol. Its IUPAC name is N'-(benzylsulfamoyl)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide.

Molecular Properties

Compound NameN'-(benzylsulfamoyl)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide
PubChem CID12881451
Molecular FormulaC15H21N7O2S3
Molecular Weight427.58 g/mol
Exact Mass427.09
IUPAC NameN'-(benzylsulfamoyl)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide
SMILESNC(N)=Nc1nc(CSCC/C(N)=N/S(=O)(=O)NCc2ccccc2)cs1
InChIInChI=1S/C15H21N7O2S3/c16-13(22-27(23,24)19-8-11-4-2-1-3-5-11)6-7-25-9-12-10-26-15(20-12)21-14(17)18/h1-5,10,19H,6-9H2,(H2,16,22)(H4,17,18,20,21)
InChIKeyGPKFYUOPPKTXPG-UHFFFAOYSA-N
XLogP1.06
TPSA161.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

Thiourea, N-(4-methyl-2-thiazolyl)-N'-(2-phenylethyl)-
CID 3001105
Thiourea, N-(4-ethyl-2-thiazolyl)-N'-(2-phenylethyl)-
CID 3001106
Thiourea, N-(2-phenylethyl)-N'-(4-propyl-2-thiazolyl)-
CID 3001107
Thiourea, N-(4-(1-methylethyl)-2-thiazolyl)-N'-(2-phenylethyl)-
CID 3001108
4-Benzyl-1,3-thiazol-2-amine
CID 346931
N'-(4-aminophenyl)sulfonyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide
CID 13949561
1-(4-Butylthiazol-2-yl)-3-phenethyl-thiourea
CID 3001109
N'-(benzenesulfonyl)-5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentanimidamide
CID 12806006
Thiazole, 2-(2-perhydroazepinylidenamino)-4-phenyl-
CID 623176
1-(4-Phenyl-1,3-thiazol-2-yl)guanidine
CID 3763607
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]ethanesulfonamide
CID 3238598
4-[4-(Aminomethyl)phenyl]-1,3-thiazol-2-amine
CID 14211433

Frequently Asked Questions

What is the IUPAC name of N'-(benzylsulfamoyl)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide?
The IUPAC name of N'-(benzylsulfamoyl)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide (CID 12881451) is N'-(benzylsulfamoyl)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide.
What is the SMILES notation for N'-(benzylsulfamoyl)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide?
The canonical SMILES for N'-(benzylsulfamoyl)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide is NC(N)=Nc1nc(CSCC/C(N)=N/S(=O)(=O)NCc2ccccc2)cs1.
What is the InChIKey of N'-(benzylsulfamoyl)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide?
The InChIKey is GPKFYUOPPKTXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O2S3/c16-13(22-27(23,24)19-8-11-4-2-1-3-5-11)6-7-25-9-12-10-26-15(20-12)21-14(17)18/h1-5,10,19H,6-9H2,(H2,16,22)(H4,17,18,20,21).
What are the key properties of N'-(benzylsulfamoyl)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide?
N'-(benzylsulfamoyl)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide has a molecular weight of 427.58 g/mol, XLogP of 1.06, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzylsulfamoyl)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide is sourced from PubChem (CID 12881451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).