N-(2,4-dimethylpentyl)-2-ethylsulfanylcarbothioylsulfanylacetamide

C12H23NOS3 — CID 143867536

IUPACN-(2,4-dimethylpentyl)-2-ethylsulfanylcarbothioylsulfanylacetamide
SMILESCCSC(=S)SCC(=O)NCC(C)CC(C)C
InChIInChI=1S/C12H23NOS3/c1-5-16-12(15)17-8-11(14)13-7-10(4)6-9(2)3/h9-10H,5-8H2,1-4H3,(H,13,14)
InChIKeyXRIWAUJQIWIVGO-UHFFFAOYSA-N
MW293.52 g/mol
LogP3.56
Rot. Bonds7

About N-(2,4-dimethylpentyl)-2-ethylsulfanylcarbothioylsulfanylacetamide

N-(2,4-dimethylpentyl)-2-ethylsulfanylcarbothioylsulfanylacetamide (PubChem CID 143867536) has the molecular formula C12H23NOS3 and a molecular weight of 293.52 g/mol. Its IUPAC name is N-(2,4-dimethylpentyl)-2-ethylsulfanylcarbothioylsulfanylacetamide.

Molecular Properties

Compound NameN-(2,4-dimethylpentyl)-2-ethylsulfanylcarbothioylsulfanylacetamide
PubChem CID143867536
Molecular FormulaC12H23NOS3
Molecular Weight293.52 g/mol
Exact Mass293.09
IUPAC NameN-(2,4-dimethylpentyl)-2-ethylsulfanylcarbothioylsulfanylacetamide
SMILESCCSC(=S)SCC(=O)NCC(C)CC(C)C
InChIInChI=1S/C12H23NOS3/c1-5-16-12(15)17-8-11(14)13-7-10(4)6-9(2)3/h9-10H,5-8H2,1-4H3,(H,13,14)
InChIKeyXRIWAUJQIWIVGO-UHFFFAOYSA-N
XLogP3.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-4-methylpentyl)-2-propan-2-ylsulfanylacetamide
CID 103771239
N-(3-amino-2-methylpropyl)-3,5-dimethylhexanamide;hydrochloride
CID 119995769
ethyl N-[2-(propanoylamino)propyl]carbamodithioate
CID 59072300
N-(3-hydroxy-2-methylpropyl)-2-propan-2-ylsulfanylacetamide
CID 65031917
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid
CID 16795839
ethane;N-(2-methylbutyl)propanamide
CID 177054062
propane;2,4,6-trimethylheptane
CID 165013878
N-(3-amino-2-methylpropyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;dihydrochloride
CID 119997452
1-N,2-N,3-N,4-N-tetrakis(2,4-dimethylhexyl)butane-1,2,3,4-tetracarboxamide
CID 88545293
N-(2,4-dimethylpentyl)hydroxylamine
CID 130481162
3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
ethane;N-(3-hydroxy-2-methylpropyl)propanamide
CID 155720922

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylpentyl)-2-ethylsulfanylcarbothioylsulfanylacetamide?
The IUPAC name of N-(2,4-dimethylpentyl)-2-ethylsulfanylcarbothioylsulfanylacetamide (CID 143867536) is N-(2,4-dimethylpentyl)-2-ethylsulfanylcarbothioylsulfanylacetamide.
What is the SMILES notation for N-(2,4-dimethylpentyl)-2-ethylsulfanylcarbothioylsulfanylacetamide?
The canonical SMILES for N-(2,4-dimethylpentyl)-2-ethylsulfanylcarbothioylsulfanylacetamide is CCSC(=S)SCC(=O)NCC(C)CC(C)C.
What is the InChIKey of N-(2,4-dimethylpentyl)-2-ethylsulfanylcarbothioylsulfanylacetamide?
The InChIKey is XRIWAUJQIWIVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS3/c1-5-16-12(15)17-8-11(14)13-7-10(4)6-9(2)3/h9-10H,5-8H2,1-4H3,(H,13,14).
What are the key properties of N-(2,4-dimethylpentyl)-2-ethylsulfanylcarbothioylsulfanylacetamide?
N-(2,4-dimethylpentyl)-2-ethylsulfanylcarbothioylsulfanylacetamide has a molecular weight of 293.52 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylpentyl)-2-ethylsulfanylcarbothioylsulfanylacetamide is sourced from PubChem (CID 143867536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).