2-[2-(dimethylamino)ethyl-methylamino]butanethioamide

C9H21N3S — CID 63693307

IUPAC2-[2-(dimethylamino)ethyl-methylamino]butanethioamide
SMILESCCC(C(N)=S)N(C)CCN(C)C
InChIInChI=1S/C9H21N3S/c1-5-8(9(10)13)12(4)7-6-11(2)3/h8H,5-7H2,1-4H3,(H2,10,13)
InChIKeyFFHUKKWXVBDPDI-UHFFFAOYSA-N
MW203.35 g/mol
LogP0.54
Rot. Bonds6

About 2-[2-(dimethylamino)ethyl-methylamino]butanethioamide

2-[2-(dimethylamino)ethyl-methylamino]butanethioamide (PubChem CID 63693307) has the molecular formula C9H21N3S and a molecular weight of 203.35 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-methylamino]butanethioamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-methylamino]butanethioamide
PubChem CID63693307
Molecular FormulaC9H21N3S
Molecular Weight203.35 g/mol
Exact Mass203.15
IUPAC Name2-[2-(dimethylamino)ethyl-methylamino]butanethioamide
SMILESCCC(C(N)=S)N(C)CCN(C)C
InChIInChI=1S/C9H21N3S/c1-5-8(9(10)13)12(4)7-6-11(2)3/h8H,5-7H2,1-4H3,(H2,10,13)
InChIKeyFFHUKKWXVBDPDI-UHFFFAOYSA-N
XLogP0.54
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]butanethioamide?
The IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]butanethioamide (CID 63693307) is 2-[2-(dimethylamino)ethyl-methylamino]butanethioamide.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-methylamino]butanethioamide?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-methylamino]butanethioamide is CCC(C(N)=S)N(C)CCN(C)C.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-methylamino]butanethioamide?
The InChIKey is FFHUKKWXVBDPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3S/c1-5-8(9(10)13)12(4)7-6-11(2)3/h8H,5-7H2,1-4H3,(H2,10,13).
What are the key properties of 2-[2-(dimethylamino)ethyl-methylamino]butanethioamide?
2-[2-(dimethylamino)ethyl-methylamino]butanethioamide has a molecular weight of 203.35 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-methylamino]butanethioamide is sourced from PubChem (CID 63693307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).