N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide

C18H30N4S — CID 109453078

IUPACN-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
SMILESC/N=C(\NCCN1CCc2sccc2C1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C18H30N4S/c1-17(2)13-22(18(17,3)4)16(19-5)20-8-10-21-9-6-15-14(12-21)7-11-23-15/h7,11H,6,8-10,12-13H2,1-5H3,(H,19,20)
InChIKeyMMLXYKOFOHZMRB-UHFFFAOYSA-N
MW334.53 g/mol
LogP2.80
Rot. Bonds3

About N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide

N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide (PubChem CID 109453078) has the molecular formula C18H30N4S and a molecular weight of 334.53 g/mol. Its IUPAC name is N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
PubChem CID109453078
Molecular FormulaC18H30N4S
Molecular Weight334.53 g/mol
Exact Mass334.22
IUPAC NameN-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
SMILESC/N=C(\NCCN1CCc2sccc2C1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C18H30N4S/c1-17(2)13-22(18(17,3)4)16(19-5)20-8-10-21-9-6-15-14(12-21)7-11-23-15/h7,11H,6,8-10,12-13H2,1-5H3,(H,19,20)
InChIKeyMMLXYKOFOHZMRB-UHFFFAOYSA-N
XLogP2.80
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 52.80
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-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide
CID 47139831
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143587
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377172
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136347
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111259349
1-cyclopentyl-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methylguanidine
CID 110989739
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480520
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111236841
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111343309
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111651980
N',2,2,3,3-pentamethyl-N-(thiophen-2-ylmethyl)azetidine-1-carboximidamide
CID 109453662
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,1-diethylurea
CID 60569410

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
The IUPAC name of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide (CID 109453078) is N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide.
What is the SMILES notation for N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
The canonical SMILES for N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide is C/N=C(\NCCN1CCc2sccc2C1)N1CC(C)(C)C1(C)C.
What is the InChIKey of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
The InChIKey is MMLXYKOFOHZMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4S/c1-17(2)13-22(18(17,3)4)16(19-5)20-8-10-21-9-6-15-14(12-21)7-11-23-15/h7,11H,6,8-10,12-13H2,1-5H3,(H,19,20).
What are the key properties of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide has a molecular weight of 334.53 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide is sourced from PubChem (CID 109453078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).