2-[methyl(1-methylsulfanylbutan-2-yl)amino]butanethioamide

C10H22N2S2 — CID 112659869

IUPAC2-[methyl(1-methylsulfanylbutan-2-yl)amino]butanethioamide
SMILESCCC(CSC)N(C)C(CC)C(N)=S
InChIInChI=1S/C10H22N2S2/c1-5-8(7-14-4)12(3)9(6-2)10(11)13/h8-9H,5-7H2,1-4H3,(H2,11,13)
InChIKeyHDUZEJRDLACSBZ-UHFFFAOYSA-N
MW234.43 g/mol
LogP2.12
Rot. Bonds7

About 2-[methyl(1-methylsulfanylbutan-2-yl)amino]butanethioamide

2-[methyl(1-methylsulfanylbutan-2-yl)amino]butanethioamide (PubChem CID 112659869) has the molecular formula C10H22N2S2 and a molecular weight of 234.43 g/mol. Its IUPAC name is 2-[methyl(1-methylsulfanylbutan-2-yl)amino]butanethioamide.

Molecular Properties

Compound Name2-[methyl(1-methylsulfanylbutan-2-yl)amino]butanethioamide
PubChem CID112659869
Molecular FormulaC10H22N2S2
Molecular Weight234.43 g/mol
Exact Mass234.12
IUPAC Name2-[methyl(1-methylsulfanylbutan-2-yl)amino]butanethioamide
SMILESCCC(CSC)N(C)C(CC)C(N)=S
InChIInChI=1S/C10H22N2S2/c1-5-8(7-14-4)12(3)9(6-2)10(11)13/h8-9H,5-7H2,1-4H3,(H2,11,13)
InChIKeyHDUZEJRDLACSBZ-UHFFFAOYSA-N
XLogP2.12
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[1-(methylsulfanylmethyl)propyl]ethane-1,2-diamine
CID 16727461
4-methylsulfanyl-1-N-propan-2-ylbutane-1,2-diamine
CID 57898407
N,N'-dimethyl-N'-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 116416024
N'-butyl-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine
CID 118584994
N'-butan-2-yl-N'-butyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 118585071
1-N,2-N-dimethyl-1-N-[2-(methylamino)ethyl]-4-propan-2-ylsulfanylbutane-1,2-diamine
CID 138644624
N'-ethyl-N-(1-methylsulfanylbutan-2-yl)-N'-(methylsulfanylmethyl)ethane-1,2-diamine
CID 470003
N-[1-(aminomethyl)-3-(methylthio)propyl]-N,N-dimethylamine
CID 16228004
(2S)-1-N,1-N-diethyl-4-methylsulfanylbutane-1,2-diamine
CID 22689725
(2S)-1-N-butyl-1-N-methyl-4-methylsulfanylbutane-1,2-diamine
CID 22689728
(2S)-4-methylsulfanyl-1-N,1-N-dipropylbutane-1,2-diamine
CID 22689730
N-(3-methylsulfanylpropyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 28612004

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1-methylsulfanylbutan-2-yl)amino]butanethioamide?
The IUPAC name of 2-[methyl(1-methylsulfanylbutan-2-yl)amino]butanethioamide (CID 112659869) is 2-[methyl(1-methylsulfanylbutan-2-yl)amino]butanethioamide.
What is the SMILES notation for 2-[methyl(1-methylsulfanylbutan-2-yl)amino]butanethioamide?
The canonical SMILES for 2-[methyl(1-methylsulfanylbutan-2-yl)amino]butanethioamide is CCC(CSC)N(C)C(CC)C(N)=S.
What is the InChIKey of 2-[methyl(1-methylsulfanylbutan-2-yl)amino]butanethioamide?
The InChIKey is HDUZEJRDLACSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2S2/c1-5-8(7-14-4)12(3)9(6-2)10(11)13/h8-9H,5-7H2,1-4H3,(H2,11,13).
What are the key properties of 2-[methyl(1-methylsulfanylbutan-2-yl)amino]butanethioamide?
2-[methyl(1-methylsulfanylbutan-2-yl)amino]butanethioamide has a molecular weight of 234.43 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1-methylsulfanylbutan-2-yl)amino]butanethioamide is sourced from PubChem (CID 112659869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).