2-(diaminomethylideneamino)-N-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide;formic acid

C15H25N5O3S — CID 68681227

IUPAC2-(diaminomethylideneamino)-N-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide;formic acid
SMILESCC(C)CCNC(=O)C1CCCc2sc(N=C(N)N)nc21.O=CO
InChIInChI=1S/C14H23N5OS.CH2O2/c1-8(2)6-7-17-12(20)9-4-3-5-10-11(9)18-14(21-10)19-13(15)16;2-1-3/h8-9H,3-7H2,1-2H3,(H,17,20)(H4,15,16,18,19);1H,(H,2,3)
InChIKeyGRFKGPRMVDHIBO-UHFFFAOYSA-N
MW355.46 g/mol
LogP1.33
Rot. Bonds5

About 2-(diaminomethylideneamino)-N-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide;formic acid

2-(diaminomethylideneamino)-N-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide;formic acid (PubChem CID 68681227) has the molecular formula C15H25N5O3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-N-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide;formic acid.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-N-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide;formic acid
PubChem CID68681227
Molecular FormulaC15H25N5O3S
Molecular Weight355.46 g/mol
Exact Mass355.17
IUPAC Name2-(diaminomethylideneamino)-N-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide;formic acid
SMILESCC(C)CCNC(=O)C1CCCc2sc(N=C(N)N)nc21.O=CO
InChIInChI=1S/C14H23N5OS.CH2O2/c1-8(2)6-7-17-12(20)9-4-3-5-10-11(9)18-14(21-10)19-13(15)16;2-1-3/h8-9H,3-7H2,1-2H3,(H,17,20)(H4,15,16,18,19);1H,(H,2,3)
InChIKeyGRFKGPRMVDHIBO-UHFFFAOYSA-N
XLogP1.33
TPSA143.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 2-(diaminomethylideneamino)-N-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide;formic acid?
The IUPAC name of 2-(diaminomethylideneamino)-N-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide;formic acid (CID 68681227) is 2-(diaminomethylideneamino)-N-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide;formic acid.
What is the SMILES notation for 2-(diaminomethylideneamino)-N-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide;formic acid?
The canonical SMILES for 2-(diaminomethylideneamino)-N-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide;formic acid is CC(C)CCNC(=O)C1CCCc2sc(N=C(N)N)nc21.O=CO.
What is the InChIKey of 2-(diaminomethylideneamino)-N-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide;formic acid?
The InChIKey is GRFKGPRMVDHIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS.CH2O2/c1-8(2)6-7-17-12(20)9-4-3-5-10-11(9)18-14(21-10)19-13(15)16;2-1-3/h8-9H,3-7H2,1-2H3,(H,17,20)(H4,15,16,18,19);1H,(H,2,3).
What are the key properties of 2-(diaminomethylideneamino)-N-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide;formic acid?
2-(diaminomethylideneamino)-N-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide;formic acid has a molecular weight of 355.46 g/mol, XLogP of 1.33, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-N-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide;formic acid is sourced from PubChem (CID 68681227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).