(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(dimethylsulfamoyl)propanimidamide

C14H23N7O6S3 — CID 12881454

IUPAC(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(dimethylsulfamoyl)propanimidamide
SMILESCN(C)S(=O)(=O)/N=C(\N)CCSCc1csc(N=C(N)N)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C10H19N7O2S3.C4H4O4/c1-17(2)22(18,19)16-8(11)3-4-20-5-7-6-21-10(14-7)15-9(12)13;5-3(6)1-2-4(7)8/h6H,3-5H2,1-2H3,(H2,11,16)(H4,12,13,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKLVLDNMAABUQAW-BTJKTKAUSA-N
MW481.58 g/mol
LogP-0.45
Rot. Bonds10

About (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(dimethylsulfamoyl)propanimidamide

(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(dimethylsulfamoyl)propanimidamide (PubChem CID 12881454) has the molecular formula C14H23N7O6S3 and a molecular weight of 481.58 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(dimethylsulfamoyl)propanimidamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(dimethylsulfamoyl)propanimidamide
PubChem CID12881454
Molecular FormulaC14H23N7O6S3
Molecular Weight481.58 g/mol
Exact Mass481.09
IUPAC Name(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(dimethylsulfamoyl)propanimidamide
SMILESCN(C)S(=O)(=O)/N=C(\N)CCSCc1csc(N=C(N)N)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C10H19N7O2S3.C4H4O4/c1-17(2)22(18,19)16-8(11)3-4-20-5-7-6-21-10(14-7)15-9(12)13;5-3(6)1-2-4(7)8/h6H,3-5H2,1-2H3,(H2,11,16)(H4,12,13,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKLVLDNMAABUQAW-BTJKTKAUSA-N
XLogP-0.45
TPSA227.65 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 5-0.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(dimethylsulfamoyl)propanimidamide?
The IUPAC name of (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(dimethylsulfamoyl)propanimidamide (CID 12881454) is (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(dimethylsulfamoyl)propanimidamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(dimethylsulfamoyl)propanimidamide?
The canonical SMILES for (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(dimethylsulfamoyl)propanimidamide is CN(C)S(=O)(=O)/N=C(\N)CCSCc1csc(N=C(N)N)n1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(dimethylsulfamoyl)propanimidamide?
The InChIKey is KLVLDNMAABUQAW-BTJKTKAUSA-N. The full InChI is InChI=1S/C10H19N7O2S3.C4H4O4/c1-17(2)22(18,19)16-8(11)3-4-20-5-7-6-21-10(14-7)15-9(12)13;5-3(6)1-2-4(7)8/h6H,3-5H2,1-2H3,(H2,11,16)(H4,12,13,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(dimethylsulfamoyl)propanimidamide?
(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(dimethylsulfamoyl)propanimidamide has a molecular weight of 481.58 g/mol, XLogP of -0.45, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(dimethylsulfamoyl)propanimidamide is sourced from PubChem (CID 12881454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).