N-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide

C16H31IN4OS — CID 109487892

IUPACN-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C16H30N4OS.HI/c1-4-17-15(20-10-11-22-16(2,3)12-20)18-9-5-6-14(21)19-13-7-8-13;/h13H,4-12H2,1-3H3,(H,17,18)(H,19,21);1H
InChIKeyAHQPJZXRRDLWIF-UHFFFAOYSA-N
MW454.42 g/mol
LogP2.46
Rot. Bonds6

About N-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide

N-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide (PubChem CID 109487892) has the molecular formula C16H31IN4OS and a molecular weight of 454.42 g/mol. Its IUPAC name is N-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide
PubChem CID109487892
Molecular FormulaC16H31IN4OS
Molecular Weight454.42 g/mol
Exact Mass454.13
IUPAC NameN-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C16H30N4OS.HI/c1-4-17-15(20-10-11-22-16(2,3)12-20)18-9-5-6-14(21)19-13-7-8-13;/h13H,4-12H2,1-3H3,(H,17,18)(H,19,21);1H
InChIKeyAHQPJZXRRDLWIF-UHFFFAOYSA-N
XLogP2.46
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 52.46
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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanamide
CID 109489825
3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 109489976
N-cyclopropyl-4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butanamide;hydroiodide
CID 110956221
ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate
CID 109487441
N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489605
N-cyclopropyl-2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide
CID 109487999
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109488240
3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109489680
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489562
3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 109489681
N-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489868

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide?
The IUPAC name of N-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide (CID 109487892) is N-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide is CCN/C(=N\CCCC(=O)NC1CC1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide?
The InChIKey is AHQPJZXRRDLWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4OS.HI/c1-4-17-15(20-10-11-22-16(2,3)12-20)18-9-5-6-14(21)19-13-7-8-13;/h13H,4-12H2,1-3H3,(H,17,18)(H,19,21);1H.
What are the key properties of N-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide?
N-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide has a molecular weight of 454.42 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide is sourced from PubChem (CID 109487892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).