4-but-3-yn-2-yl-3-methyl-6-(2-methylbutyl)-N-(3-methyl-5-propan-2-ylnonan-2-yl)thian-2-amine

C28H53NS — CID 134269116

IUPAC4-but-3-yn-2-yl-3-methyl-6-(2-methylbutyl)-N-(3-methyl-5-propan-2-ylnonan-2-yl)thian-2-amine
SMILESC#CC(C)C1CC(CC(C)CC)SC(NC(C)C(C)CC(CCCC)C(C)C)C1C
InChIInChI=1S/C28H53NS/c1-11-14-15-25(19(4)5)17-22(8)24(10)29-28-23(9)27(21(7)13-3)18-26(30-28)16-20(6)12-2/h3,19-29H,11-12,14-18H2,1-2,4-10H3
InChIKeyTZJBADMDHUGXRQ-UHFFFAOYSA-N
MW435.81 g/mol
LogP8.24
Rot. Bonds13

About 4-but-3-yn-2-yl-3-methyl-6-(2-methylbutyl)-N-(3-methyl-5-propan-2-ylnonan-2-yl)thian-2-amine

4-but-3-yn-2-yl-3-methyl-6-(2-methylbutyl)-N-(3-methyl-5-propan-2-ylnonan-2-yl)thian-2-amine (PubChem CID 134269116) has the molecular formula C28H53NS and a molecular weight of 435.81 g/mol. Its IUPAC name is 4-but-3-yn-2-yl-3-methyl-6-(2-methylbutyl)-N-(3-methyl-5-propan-2-ylnonan-2-yl)thian-2-amine.

Molecular Properties

Compound Name4-but-3-yn-2-yl-3-methyl-6-(2-methylbutyl)-N-(3-methyl-5-propan-2-ylnonan-2-yl)thian-2-amine
PubChem CID134269116
Molecular FormulaC28H53NS
Molecular Weight435.81 g/mol
Exact Mass435.39
IUPAC Name4-but-3-yn-2-yl-3-methyl-6-(2-methylbutyl)-N-(3-methyl-5-propan-2-ylnonan-2-yl)thian-2-amine
SMILESC#CC(C)C1CC(CC(C)CC)SC(NC(C)C(C)CC(CCCC)C(C)C)C1C
InChIInChI=1S/C28H53NS/c1-11-14-15-25(19(4)5)17-22(8)24(10)29-28-23(9)27(21(7)13-3)18-26(30-28)16-20(6)12-2/h3,19-29H,11-12,14-18H2,1-2,4-10H3
InChIKeyTZJBADMDHUGXRQ-UHFFFAOYSA-N
XLogP8.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.81
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-but-3-yn-2-yl-3-methyl-6-(2-methylbutyl)-N-(3-methyl-5-propan-2-ylnonan-2-yl)thian-2-amine with MolForge

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Launch Full Analysis

Related Compounds

9-(3-methyl-2-thiabicyclo[2.2.0]hexan-5-yl)-N-propan-2-ylpentadecan-5-amine
CID 91108529
N-(5-methylundecan-5-yl)thian-4-amine
CID 146436758
2,8-dimethyl-5-propan-2-ylnonane;methane;3-methyl-N-propan-2-yl-2-(propan-2-ylsulfanylmethyl)butan-1-amine
CID 160172662
7-Ethyl-14-thia-16-azabicyclo[11.3.1]heptadecane-15-carbonitrile
CID 166975242
9-Ethyl-15-thia-17-azabicyclo[12.3.1]octadecane-16-carbonitrile
CID 166975250
7-Propan-2-yl-13-thia-15-azabicyclo[10.3.1]hexadecane-14-carbonitrile
CID 166975278
N-methyl-4-[4-methyl-5-(2-methylpropyl)-8-propan-2-yl-2-propyl-4lambda6-thiaspiro[3.5]nonan-4-yl]pentan-2-amine
CID 170288468
N-[1-(3-ethylcyclohexyl)-2-propylsulfanylethyl]propan-1-amine
CID 65128583
N-[1-(4-ethylcyclohexyl)-2-propylsulfanylethyl]propan-1-amine
CID 65128584
N-[1-(2-ethylcyclohexyl)-2-propylsulfanylethyl]propan-1-amine
CID 65128991
N-[1-(3,5-dimethylcyclohexyl)-2-propylsulfanylethyl]propan-1-amine
CID 65129280
N-[1-(3,5-dimethylcyclohexyl)-2-propan-2-ylsulfanylethyl]propan-1-amine
CID 65131326

Frequently Asked Questions

What is the IUPAC name of 4-but-3-yn-2-yl-3-methyl-6-(2-methylbutyl)-N-(3-methyl-5-propan-2-ylnonan-2-yl)thian-2-amine?
The IUPAC name of 4-but-3-yn-2-yl-3-methyl-6-(2-methylbutyl)-N-(3-methyl-5-propan-2-ylnonan-2-yl)thian-2-amine (CID 134269116) is 4-but-3-yn-2-yl-3-methyl-6-(2-methylbutyl)-N-(3-methyl-5-propan-2-ylnonan-2-yl)thian-2-amine.
What is the SMILES notation for 4-but-3-yn-2-yl-3-methyl-6-(2-methylbutyl)-N-(3-methyl-5-propan-2-ylnonan-2-yl)thian-2-amine?
The canonical SMILES for 4-but-3-yn-2-yl-3-methyl-6-(2-methylbutyl)-N-(3-methyl-5-propan-2-ylnonan-2-yl)thian-2-amine is C#CC(C)C1CC(CC(C)CC)SC(NC(C)C(C)CC(CCCC)C(C)C)C1C.
What is the InChIKey of 4-but-3-yn-2-yl-3-methyl-6-(2-methylbutyl)-N-(3-methyl-5-propan-2-ylnonan-2-yl)thian-2-amine?
The InChIKey is TZJBADMDHUGXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53NS/c1-11-14-15-25(19(4)5)17-22(8)24(10)29-28-23(9)27(21(7)13-3)18-26(30-28)16-20(6)12-2/h3,19-29H,11-12,14-18H2,1-2,4-10H3.
What are the key properties of 4-but-3-yn-2-yl-3-methyl-6-(2-methylbutyl)-N-(3-methyl-5-propan-2-ylnonan-2-yl)thian-2-amine?
4-but-3-yn-2-yl-3-methyl-6-(2-methylbutyl)-N-(3-methyl-5-propan-2-ylnonan-2-yl)thian-2-amine has a molecular weight of 435.81 g/mol, XLogP of 8.24, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-yn-2-yl-3-methyl-6-(2-methylbutyl)-N-(3-methyl-5-propan-2-ylnonan-2-yl)thian-2-amine is sourced from PubChem (CID 134269116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).