(4S)-N-butyl-2-(diaminomethylideneamino)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

C15H25N5OS — CID 58695841

IUPAC(4S)-N-butyl-2-(diaminomethylideneamino)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCCCCN(CC)C(=O)[C@H]1CCCc2sc(N=C(N)N)nc21
InChIInChI=1S/C15H25N5OS/c1-3-5-9-20(4-2)13(21)10-7-6-8-11-12(10)18-15(22-11)19-14(16)17/h10H,3-9H2,1-2H3,(H4,16,17,18,19)/t10-/m0/s1
InChIKeyLVGXXQRFCWTWKN-JTQLQIEISA-N
MW323.47 g/mol
LogP2.12
Rot. Bonds6

About (4S)-N-butyl-2-(diaminomethylideneamino)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

(4S)-N-butyl-2-(diaminomethylideneamino)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 58695841) has the molecular formula C15H25N5OS and a molecular weight of 323.47 g/mol. Its IUPAC name is (4S)-N-butyl-2-(diaminomethylideneamino)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-butyl-2-(diaminomethylideneamino)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID58695841
Molecular FormulaC15H25N5OS
Molecular Weight323.47 g/mol
Exact Mass323.18
IUPAC Name(4S)-N-butyl-2-(diaminomethylideneamino)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCCCCN(CC)C(=O)[C@H]1CCCc2sc(N=C(N)N)nc21
InChIInChI=1S/C15H25N5OS/c1-3-5-9-20(4-2)13(21)10-7-6-8-11-12(10)18-15(22-11)19-14(16)17/h10H,3-9H2,1-2H3,(H4,16,17,18,19)/t10-/m0/s1
InChIKeyLVGXXQRFCWTWKN-JTQLQIEISA-N
XLogP2.12
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 52.12
H-Bond Donors ≤ 52
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 (4S)-N-butyl-2-(diaminomethylideneamino)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of (4S)-N-butyl-2-(diaminomethylideneamino)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 58695841) is (4S)-N-butyl-2-(diaminomethylideneamino)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for (4S)-N-butyl-2-(diaminomethylideneamino)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for (4S)-N-butyl-2-(diaminomethylideneamino)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is CCCCN(CC)C(=O)[C@H]1CCCc2sc(N=C(N)N)nc21.
What is the InChIKey of (4S)-N-butyl-2-(diaminomethylideneamino)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is LVGXXQRFCWTWKN-JTQLQIEISA-N. The full InChI is InChI=1S/C15H25N5OS/c1-3-5-9-20(4-2)13(21)10-7-6-8-11-12(10)18-15(22-11)19-14(16)17/h10H,3-9H2,1-2H3,(H4,16,17,18,19)/t10-/m0/s1.
What are the key properties of (4S)-N-butyl-2-(diaminomethylideneamino)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
(4S)-N-butyl-2-(diaminomethylideneamino)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 323.47 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-butyl-2-(diaminomethylideneamino)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 58695841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).