N-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

C16H32N4S — CID 109489661

IUPACN-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(\NCCN(C(C)C)C1CC1)N1CCSC(C)(C)C1
InChIInChI=1S/C16H32N4S/c1-13(2)20(14-6-7-14)9-8-18-15(17-5)19-10-11-21-16(3,4)12-19/h13-14H,6-12H2,1-5H3,(H,17,18)
InChIKeyJXILMWNNOUJEFJ-UHFFFAOYSA-N
MW312.53 g/mol
LogP2.26
Rot. Bonds5

About N-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

N-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (PubChem CID 109489661) has the molecular formula C16H32N4S and a molecular weight of 312.53 g/mol. Its IUPAC name is N-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
PubChem CID109489661
Molecular FormulaC16H32N4S
Molecular Weight312.53 g/mol
Exact Mass312.23
IUPAC NameN-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(\NCCN(C(C)C)C1CC1)N1CCSC(C)(C)C1
InChIInChI=1S/C16H32N4S/c1-13(2)20(14-6-7-14)9-8-18-15(17-5)19-10-11-21-16(3,4)12-19/h13-14H,6-12H2,1-5H3,(H,17,18)
InChIKeyJXILMWNNOUJEFJ-UHFFFAOYSA-N
XLogP2.26
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N',2,2-trimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]thiomorpholine-4-carboximidamide
CID 109489401
N-(2-cyclopropylethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488453
N',2,2-trimethyl-N-(3-propan-2-yloxypropyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109487822
N-[2-(diethylamino)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109489849
N-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109489551
N',2,2-trimethyl-N-pentylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487450
N-(3-fluoropropyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489790
N-[2-(diethylsulfamoyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488104
N',2,2-trimethyl-N-[4-(4-methylpiperidin-1-yl)butyl]thiomorpholine-4-carboximidamide
CID 109489557
N',2,2-trimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]thiomorpholine-4-carboximidamide
CID 109489855
methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate
CID 109487837
N',2,2-trimethyl-N-prop-2-enylthiomorpholine-4-carboximidamide
CID 109488612

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (CID 109489661) is N-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is C/N=C(\NCCN(C(C)C)C1CC1)N1CCSC(C)(C)C1.
What is the InChIKey of N-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The InChIKey is JXILMWNNOUJEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4S/c1-13(2)20(14-6-7-14)9-8-18-15(17-5)19-10-11-21-16(3,4)12-19/h13-14H,6-12H2,1-5H3,(H,17,18).
What are the key properties of N-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
N-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide has a molecular weight of 312.53 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109489661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).