4-[(4-propan-2-yl-1,3-thiazinan-2-ylidene)amino]butanamide

C11H21N3OS — CID 136848096

IUPAC4-[(4-propan-2-yl-1,3-thiazinan-2-ylidene)amino]butanamide
SMILESCC(C)C1CCS/C(=N\CCCC(N)=O)N1
InChIInChI=1S/C11H21N3OS/c1-8(2)9-5-7-16-11(14-9)13-6-3-4-10(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)(H,13,14)
InChIKeyKOIIAQBXCVKTHN-UHFFFAOYSA-N
MW243.38 g/mol
LogP1.36
Rot. Bonds5

About 4-[(4-propan-2-yl-1,3-thiazinan-2-ylidene)amino]butanamide

4-[(4-propan-2-yl-1,3-thiazinan-2-ylidene)amino]butanamide (PubChem CID 136848096) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 4-[(4-propan-2-yl-1,3-thiazinan-2-ylidene)amino]butanamide.

Molecular Properties

Compound Name4-[(4-propan-2-yl-1,3-thiazinan-2-ylidene)amino]butanamide
PubChem CID136848096
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name4-[(4-propan-2-yl-1,3-thiazinan-2-ylidene)amino]butanamide
SMILESCC(C)C1CCS/C(=N\CCCC(N)=O)N1
InChIInChI=1S/C11H21N3OS/c1-8(2)9-5-7-16-11(14-9)13-6-3-4-10(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)(H,13,14)
InChIKeyKOIIAQBXCVKTHN-UHFFFAOYSA-N
XLogP1.36
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-propan-2-yl-1,3-thiazinan-2-ylidene)amino]butanamide?
The IUPAC name of 4-[(4-propan-2-yl-1,3-thiazinan-2-ylidene)amino]butanamide (CID 136848096) is 4-[(4-propan-2-yl-1,3-thiazinan-2-ylidene)amino]butanamide.
What is the SMILES notation for 4-[(4-propan-2-yl-1,3-thiazinan-2-ylidene)amino]butanamide?
The canonical SMILES for 4-[(4-propan-2-yl-1,3-thiazinan-2-ylidene)amino]butanamide is CC(C)C1CCS/C(=N\CCCC(N)=O)N1.
What is the InChIKey of 4-[(4-propan-2-yl-1,3-thiazinan-2-ylidene)amino]butanamide?
The InChIKey is KOIIAQBXCVKTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-8(2)9-5-7-16-11(14-9)13-6-3-4-10(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)(H,13,14).
What are the key properties of 4-[(4-propan-2-yl-1,3-thiazinan-2-ylidene)amino]butanamide?
4-[(4-propan-2-yl-1,3-thiazinan-2-ylidene)amino]butanamide has a molecular weight of 243.38 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propan-2-yl-1,3-thiazinan-2-ylidene)amino]butanamide is sourced from PubChem (CID 136848096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).