N-acetyl-N-[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidoyl]acetamide

C12H18N6O2S2 — CID 150149309

IUPACN-acetyl-N-[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidoyl]acetamide
SMILES[H]/N=C(/CCSCc1csc(N=C(N)N)n1)N(C(C)=O)C(C)=O
InChIInChI=1S/C12H18N6O2S2/c1-7(19)18(8(2)20)10(13)3-4-21-5-9-6-22-12(16-9)17-11(14)15/h6,13H,3-5H2,1-2H3,(H4,14,15,16,17)/b13-10-
InChIKeyFEXNRDHQVQFXEN-RAXLEYEMSA-N
MW342.45 g/mol
LogP1.04
Rot. Bonds6

About N-acetyl-N-[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidoyl]acetamide

N-acetyl-N-[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidoyl]acetamide (PubChem CID 150149309) has the molecular formula C12H18N6O2S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is N-acetyl-N-[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidoyl]acetamide.

Molecular Properties

Compound NameN-acetyl-N-[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidoyl]acetamide
PubChem CID150149309
Molecular FormulaC12H18N6O2S2
Molecular Weight342.45 g/mol
Exact Mass342.09
IUPAC NameN-acetyl-N-[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidoyl]acetamide
SMILES[H]/N=C(/CCSCc1csc(N=C(N)N)n1)N(C(C)=O)C(C)=O
InChIInChI=1S/C12H18N6O2S2/c1-7(19)18(8(2)20)10(13)3-4-21-5-9-6-22-12(16-9)17-11(14)15/h6,13H,3-5H2,1-2H3,(H4,14,15,16,17)/b13-10-
InChIKeyFEXNRDHQVQFXEN-RAXLEYEMSA-N
XLogP1.04
TPSA138.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.04
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidoyl]acetamide?
The IUPAC name of N-acetyl-N-[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidoyl]acetamide (CID 150149309) is N-acetyl-N-[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidoyl]acetamide.
What is the SMILES notation for N-acetyl-N-[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidoyl]acetamide?
The canonical SMILES for N-acetyl-N-[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidoyl]acetamide is [H]/N=C(/CCSCc1csc(N=C(N)N)n1)N(C(C)=O)C(C)=O.
What is the InChIKey of N-acetyl-N-[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidoyl]acetamide?
The InChIKey is FEXNRDHQVQFXEN-RAXLEYEMSA-N. The full InChI is InChI=1S/C12H18N6O2S2/c1-7(19)18(8(2)20)10(13)3-4-21-5-9-6-22-12(16-9)17-11(14)15/h6,13H,3-5H2,1-2H3,(H4,14,15,16,17)/b13-10-.
What are the key properties of N-acetyl-N-[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidoyl]acetamide?
N-acetyl-N-[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidoyl]acetamide has a molecular weight of 342.45 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidoyl]acetamide is sourced from PubChem (CID 150149309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).