N-[[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]methyl]acetamide

C11H17N5OS — CID 12973050

IUPACN-[[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]methyl]acetamide
SMILESCC(=O)NCC1CCc2nc(N=C(N)N)sc2C1
InChIInChI=1S/C11H17N5OS/c1-6(17)14-5-7-2-3-8-9(4-7)18-11(15-8)16-10(12)13/h7H,2-5H2,1H3,(H,14,17)(H4,12,13,15,16)
InChIKeyOYDVACUZLCNVEJ-UHFFFAOYSA-N
MW267.36 g/mol
LogP0.29
Rot. Bonds3

About N-[[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]methyl]acetamide

N-[[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]methyl]acetamide (PubChem CID 12973050) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is N-[[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]methyl]acetamide
PubChem CID12973050
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC NameN-[[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]methyl]acetamide
SMILESCC(=O)NCC1CCc2nc(N=C(N)N)sc2C1
InChIInChI=1S/C11H17N5OS/c1-6(17)14-5-7-2-3-8-9(4-7)18-11(15-8)16-10(12)13/h7H,2-5H2,1H3,(H,14,17)(H4,12,13,15,16)
InChIKeyOYDVACUZLCNVEJ-UHFFFAOYSA-N
XLogP0.29
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]methyl]acetamide?
The IUPAC name of N-[[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]methyl]acetamide (CID 12973050) is N-[[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]methyl]acetamide.
What is the SMILES notation for N-[[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]methyl]acetamide?
The canonical SMILES for N-[[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]methyl]acetamide is CC(=O)NCC1CCc2nc(N=C(N)N)sc2C1.
What is the InChIKey of N-[[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]methyl]acetamide?
The InChIKey is OYDVACUZLCNVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-6(17)14-5-7-2-3-8-9(4-7)18-11(15-8)16-10(12)13/h7H,2-5H2,1H3,(H,14,17)(H4,12,13,15,16).
What are the key properties of N-[[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]methyl]acetamide?
N-[[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]methyl]acetamide has a molecular weight of 267.36 g/mol, XLogP of 0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]methyl]acetamide is sourced from PubChem (CID 12973050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).