2-[bis(3-methylbutyl)amino]butanethioamide

C14H30N2S — CID 114011145

IUPAC2-[bis(3-methylbutyl)amino]butanethioamide
SMILESCCC(C(N)=S)N(CCC(C)C)CCC(C)C
InChIInChI=1S/C14H30N2S/c1-6-13(14(15)17)16(9-7-11(2)3)10-8-12(4)5/h11-13H,6-10H2,1-5H3,(H2,15,17)
InChIKeyCSSCVVJEROGGOL-UHFFFAOYSA-N
MW258.47 g/mol
LogP3.45
Rot. Bonds9

About 2-[bis(3-methylbutyl)amino]butanethioamide

2-[bis(3-methylbutyl)amino]butanethioamide (PubChem CID 114011145) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is 2-[bis(3-methylbutyl)amino]butanethioamide.

Molecular Properties

Compound Name2-[bis(3-methylbutyl)amino]butanethioamide
PubChem CID114011145
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Name2-[bis(3-methylbutyl)amino]butanethioamide
SMILESCCC(C(N)=S)N(CCC(C)C)CCC(C)C
InChIInChI=1S/C14H30N2S/c1-6-13(14(15)17)16(9-7-11(2)3)10-8-12(4)5/h11-13H,6-10H2,1-5H3,(H2,15,17)
InChIKeyCSSCVVJEROGGOL-UHFFFAOYSA-N
XLogP3.45
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[bis(3-methylbutyl)amino]butanethioamide?
The IUPAC name of 2-[bis(3-methylbutyl)amino]butanethioamide (CID 114011145) is 2-[bis(3-methylbutyl)amino]butanethioamide.
What is the SMILES notation for 2-[bis(3-methylbutyl)amino]butanethioamide?
The canonical SMILES for 2-[bis(3-methylbutyl)amino]butanethioamide is CCC(C(N)=S)N(CCC(C)C)CCC(C)C.
What is the InChIKey of 2-[bis(3-methylbutyl)amino]butanethioamide?
The InChIKey is CSSCVVJEROGGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-6-13(14(15)17)16(9-7-11(2)3)10-8-12(4)5/h11-13H,6-10H2,1-5H3,(H2,15,17).
What are the key properties of 2-[bis(3-methylbutyl)amino]butanethioamide?
2-[bis(3-methylbutyl)amino]butanethioamide has a molecular weight of 258.47 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3-methylbutyl)amino]butanethioamide is sourced from PubChem (CID 114011145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).