N',2,2-trimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]thiomorpholine-4-carboximidamide

C16H34N4S — CID 109489401

IUPACN',2,2-trimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]thiomorpholine-4-carboximidamide
SMILESC/N=C(\NCCCCN(C)C(C)C)N1CCSC(C)(C)C1
InChIInChI=1S/C16H34N4S/c1-14(2)19(6)10-8-7-9-18-15(17-5)20-11-12-21-16(3,4)13-20/h14H,7-13H2,1-6H3,(H,17,18)
InChIKeyPCUJTYRIMKGRQX-UHFFFAOYSA-N
MW314.54 g/mol
LogP2.51
Rot. Bonds6

About N',2,2-trimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]thiomorpholine-4-carboximidamide

N',2,2-trimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]thiomorpholine-4-carboximidamide (PubChem CID 109489401) has the molecular formula C16H34N4S and a molecular weight of 314.54 g/mol. Its IUPAC name is N',2,2-trimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN',2,2-trimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]thiomorpholine-4-carboximidamide
PubChem CID109489401
Molecular FormulaC16H34N4S
Molecular Weight314.54 g/mol
Exact Mass314.25
IUPAC NameN',2,2-trimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]thiomorpholine-4-carboximidamide
SMILESC/N=C(\NCCCCN(C)C(C)C)N1CCSC(C)(C)C1
InChIInChI=1S/C16H34N4S/c1-14(2)19(6)10-8-7-9-18-15(17-5)20-11-12-21-16(3,4)13-20/h14H,7-13H2,1-6H3,(H,17,18)
InChIKeyPCUJTYRIMKGRQX-UHFFFAOYSA-N
XLogP2.51
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 52.51
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109489551
N',2,2-trimethyl-N-pentylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487450
N',2,2-trimethyl-N-(3-propan-2-yloxypropyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109487822
N-(3-fluoropropyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489790
methyl 5-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]pentanoate
CID 109488945
N-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109489661
N-[4-(4-ethylpiperazin-1-yl)butyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488574
N-[2-(diethylamino)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109489849
N',2,2-trimethyl-N-[4-(4-methylpiperidin-1-yl)butyl]thiomorpholine-4-carboximidamide
CID 109489557
N',2,2-trimethyl-N-(4-morpholin-4-ylbutyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109487393
methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate
CID 109487837
N-[2-(diethylsulfamoyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488104

Frequently Asked Questions

What is the IUPAC name of N',2,2-trimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N',2,2-trimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]thiomorpholine-4-carboximidamide (CID 109489401) is N',2,2-trimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N',2,2-trimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N',2,2-trimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]thiomorpholine-4-carboximidamide is C/N=C(\NCCCCN(C)C(C)C)N1CCSC(C)(C)C1.
What is the InChIKey of N',2,2-trimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]thiomorpholine-4-carboximidamide?
The InChIKey is PCUJTYRIMKGRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4S/c1-14(2)19(6)10-8-7-9-18-15(17-5)20-11-12-21-16(3,4)13-20/h14H,7-13H2,1-6H3,(H,17,18).
What are the key properties of N',2,2-trimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]thiomorpholine-4-carboximidamide?
N',2,2-trimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]thiomorpholine-4-carboximidamide has a molecular weight of 314.54 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2-trimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109489401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).