N-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide

C17H28N2OS — CID 66348468

IUPACN-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide
SMILESCC(C)CCNC(=O)CSc1cccc(CNC(C)C)c1
InChIInChI=1S/C17H28N2OS/c1-13(2)8-9-18-17(20)12-21-16-7-5-6-15(10-16)11-19-14(3)4/h5-7,10,13-14,19H,8-9,11-12H2,1-4H3,(H,18,20)
InChIKeyDKEIDMYVVVNHFP-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.44
Rot. Bonds9

About N-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide

N-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide (PubChem CID 66348468) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide
PubChem CID66348468
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC NameN-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide
SMILESCC(C)CCNC(=O)CSc1cccc(CNC(C)C)c1
InChIInChI=1S/C17H28N2OS/c1-13(2)8-9-18-17(20)12-21-16-7-5-6-15(10-16)11-19-14(3)4/h5-7,10,13-14,19H,8-9,11-12H2,1-4H3,(H,18,20)
InChIKeyDKEIDMYVVVNHFP-UHFFFAOYSA-N
XLogP3.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(hydroxymethyl)phenyl]sulfanyl-N-(3-methylbutyl)acetamide
CID 66348561
2-[3-(1-aminoethyl)phenyl]sulfanyl-N-(3-methylbutyl)acetamide
CID 64662539
N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347696
N-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide
CID 66349249
1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone
CID 66348467
N-[(3-ethylsulfanylphenyl)methyl]propan-2-amine
CID 66349042
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide
CID 112781367
2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide
CID 66347435
N-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide
CID 66347676
N-cyclopropyl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide
CID 66347114
N-(3-aminobutyl)-2-phenylsulfanylacetamide
CID 63253683
1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 66347490

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide?
The IUPAC name of N-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide (CID 66348468) is N-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide.
What is the SMILES notation for N-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide?
The canonical SMILES for N-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide is CC(C)CCNC(=O)CSc1cccc(CNC(C)C)c1.
What is the InChIKey of N-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide?
The InChIKey is DKEIDMYVVVNHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-13(2)8-9-18-17(20)12-21-16-7-5-6-15(10-16)11-19-14(3)4/h5-7,10,13-14,19H,8-9,11-12H2,1-4H3,(H,18,20).
What are the key properties of N-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide?
N-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide has a molecular weight of 308.49 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide is sourced from PubChem (CID 66348468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).