3-[2-(diethylamino)ethylamino]-2-methylthiane-3-carboxamide

C13H27N3OS — CID 79952038

IUPAC3-[2-(diethylamino)ethylamino]-2-methylthiane-3-carboxamide
SMILESCCN(CC)CCNC1(C(N)=O)CCCSC1C
InChIInChI=1S/C13H27N3OS/c1-4-16(5-2)9-8-15-13(12(14)17)7-6-10-18-11(13)3/h11,15H,4-10H2,1-3H3,(H2,14,17)
InChIKeyINAJDJCRYIOSDP-UHFFFAOYSA-N
MW273.45 g/mol
LogP1.06
Rot. Bonds7

About 3-[2-(diethylamino)ethylamino]-2-methylthiane-3-carboxamide

3-[2-(diethylamino)ethylamino]-2-methylthiane-3-carboxamide (PubChem CID 79952038) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethylamino]-2-methylthiane-3-carboxamide.

Molecular Properties

Compound Name3-[2-(diethylamino)ethylamino]-2-methylthiane-3-carboxamide
PubChem CID79952038
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC Name3-[2-(diethylamino)ethylamino]-2-methylthiane-3-carboxamide
SMILESCCN(CC)CCNC1(C(N)=O)CCCSC1C
InChIInChI=1S/C13H27N3OS/c1-4-16(5-2)9-8-15-13(12(14)17)7-6-10-18-11(13)3/h11,15H,4-10H2,1-3H3,(H2,14,17)
InChIKeyINAJDJCRYIOSDP-UHFFFAOYSA-N
XLogP1.06
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(diethylamino)ethylamino]-2,3-dimethylcyclohexane-1-carboxamide
CID 64755549
2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide
CID 79952142
1-[2-(diethylamino)ethylamino]-2-methoxycyclohexane-1-carboxamide
CID 106872875
2-methyl-3-(propan-2-ylamino)thiane-3-carboxamide
CID 79951940
4-[2-(diethylamino)ethylamino]-3-methylpiperidine-4-carboxamide
CID 114499582
1-[2-(diethylamino)ethylamino]-2-methylcyclopentane-1-carboxylic acid
CID 65045444
methyl 2-methyl-3-(propylamino)thiane-3-carboxylate
CID 79951747
1-[2-(diethylamino)ethylamino]cyclopropane-1-carboxamide
CID 104577737
1-[2-(diethylamino)ethylamino]cyclooctane-1-carboxamide
CID 61005401
1-[2-(dimethylamino)ethylamino]-2-methylcyclopentane-1-carboxamide
CID 65045175
4-[2-(diethylamino)ethylamino]oxane-4-carboxamide
CID 61004988
1-[2-(diethylamino)ethylamino]-2,5-dimethylcyclohexane-1-carboxylic acid
CID 64754341

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethylamino]-2-methylthiane-3-carboxamide?
The IUPAC name of 3-[2-(diethylamino)ethylamino]-2-methylthiane-3-carboxamide (CID 79952038) is 3-[2-(diethylamino)ethylamino]-2-methylthiane-3-carboxamide.
What is the SMILES notation for 3-[2-(diethylamino)ethylamino]-2-methylthiane-3-carboxamide?
The canonical SMILES for 3-[2-(diethylamino)ethylamino]-2-methylthiane-3-carboxamide is CCN(CC)CCNC1(C(N)=O)CCCSC1C.
What is the InChIKey of 3-[2-(diethylamino)ethylamino]-2-methylthiane-3-carboxamide?
The InChIKey is INAJDJCRYIOSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-4-16(5-2)9-8-15-13(12(14)17)7-6-10-18-11(13)3/h11,15H,4-10H2,1-3H3,(H2,14,17).
What are the key properties of 3-[2-(diethylamino)ethylamino]-2-methylthiane-3-carboxamide?
3-[2-(diethylamino)ethylamino]-2-methylthiane-3-carboxamide has a molecular weight of 273.45 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethylamino]-2-methylthiane-3-carboxamide is sourced from PubChem (CID 79952038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).