N-[4-(diaminomethylideneamino)butyl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide

C12H16N6OS2 — CID 24856354

IUPACN-[4-(diaminomethylideneamino)butyl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESNC(N)=NCCCCNC(=O)c1csc(-c2cscn2)n1
InChIInChI=1S/C12H16N6OS2/c13-12(14)16-4-2-1-3-15-10(19)8-6-21-11(18-8)9-5-20-7-17-9/h5-7H,1-4H2,(H,15,19)(H4,13,14,16)
InChIKeyVSIFMASDYAMOAN-UHFFFAOYSA-N
MW324.44 g/mol
LogP1.05
Rot. Bonds7

About N-[4-(diaminomethylideneamino)butyl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide

N-[4-(diaminomethylideneamino)butyl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 24856354) has the molecular formula C12H16N6OS2 and a molecular weight of 324.44 g/mol. Its IUPAC name is N-[4-(diaminomethylideneamino)butyl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(diaminomethylideneamino)butyl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID24856354
Molecular FormulaC12H16N6OS2
Molecular Weight324.44 g/mol
Exact Mass324.08
IUPAC NameN-[4-(diaminomethylideneamino)butyl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESNC(N)=NCCCCNC(=O)c1csc(-c2cscn2)n1
InChIInChI=1S/C12H16N6OS2/c13-12(14)16-4-2-1-3-15-10(19)8-6-21-11(18-8)9-5-20-7-17-9/h5-7H,1-4H2,(H,15,19)(H4,13,14,16)
InChIKeyVSIFMASDYAMOAN-UHFFFAOYSA-N
XLogP1.05
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 51.05
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(diaminomethylideneamino)butyl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-(diaminomethylideneamino)butyl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide (CID 24856354) is N-[4-(diaminomethylideneamino)butyl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-(diaminomethylideneamino)butyl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-(diaminomethylideneamino)butyl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide is NC(N)=NCCCCNC(=O)c1csc(-c2cscn2)n1.
What is the InChIKey of N-[4-(diaminomethylideneamino)butyl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is VSIFMASDYAMOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6OS2/c13-12(14)16-4-2-1-3-15-10(19)8-6-21-11(18-8)9-5-20-7-17-9/h5-7H,1-4H2,(H,15,19)(H4,13,14,16).
What are the key properties of N-[4-(diaminomethylideneamino)butyl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[4-(diaminomethylideneamino)butyl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 324.44 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diaminomethylideneamino)butyl]-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24856354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).