N-(4-carbamothioylphenyl)-2-[methyl(2-methylbutyl)amino]propanamide

C16H25N3OS — CID 43295842

IUPACN-(4-carbamothioylphenyl)-2-[methyl(2-methylbutyl)amino]propanamide
SMILESCCC(C)CN(C)C(C)C(=O)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C16H25N3OS/c1-5-11(2)10-19(4)12(3)16(20)18-14-8-6-13(7-9-14)15(17)21/h6-9,11-12H,5,10H2,1-4H3,(H2,17,21)(H,18,20)
InChIKeyRPTYNVVYGSIAST-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.63
Rot. Bonds7

About N-(4-carbamothioylphenyl)-2-[methyl(2-methylbutyl)amino]propanamide

N-(4-carbamothioylphenyl)-2-[methyl(2-methylbutyl)amino]propanamide (PubChem CID 43295842) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is N-(4-carbamothioylphenyl)-2-[methyl(2-methylbutyl)amino]propanamide.

Molecular Properties

Compound NameN-(4-carbamothioylphenyl)-2-[methyl(2-methylbutyl)amino]propanamide
PubChem CID43295842
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC NameN-(4-carbamothioylphenyl)-2-[methyl(2-methylbutyl)amino]propanamide
SMILESCCC(C)CN(C)C(C)C(=O)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C16H25N3OS/c1-5-11(2)10-19(4)12(3)16(20)18-14-8-6-13(7-9-14)15(17)21/h6-9,11-12H,5,10H2,1-4H3,(H2,17,21)(H,18,20)
InChIKeyRPTYNVVYGSIAST-UHFFFAOYSA-N
XLogP2.63
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-carbamothioylphenyl)-2-ethylbutanamide
CID 24708427
N-(3-amino-4-chlorophenyl)-2-[methyl(2-methylbutyl)amino]propanamide
CID 43295357
N-(4-carbamothioylphenyl)-2-methylpropanamide
CID 24694083
N-(4-carbamothioylphenyl)-2-methylpentanamide
CID 43210162
N-(2-aminophenyl)-2-[methyl(2-methylbutyl)amino]propanamide
CID 43295395
N-(4-carbamothioylphenyl)-3-[2-hydroxypropyl(methyl)amino]propanamide
CID 62335182
(2R)-N-(4-chlorophenyl)-2-[[(2R)-2-hydroxypropyl]-methylamino]propanamide
CID 124732754
N-(5-amino-2-fluorophenyl)-2-[methyl(2-methylbutyl)amino]propanamide
CID 43295369
2-methyl-3-[methyl-[1-(4-methylanilino)-1-oxopropan-2-yl]amino]propanoic acid
CID 82326707
N-(3-carbamothioylphenyl)-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]propanamide
CID 43374980
N-(4-aminophenyl)-2-[2-cyanopropyl(methyl)amino]propanamide
CID 54992578
4-[[(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanoyl]amino]benzamide
CID 8767331

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioylphenyl)-2-[methyl(2-methylbutyl)amino]propanamide?
The IUPAC name of N-(4-carbamothioylphenyl)-2-[methyl(2-methylbutyl)amino]propanamide (CID 43295842) is N-(4-carbamothioylphenyl)-2-[methyl(2-methylbutyl)amino]propanamide.
What is the SMILES notation for N-(4-carbamothioylphenyl)-2-[methyl(2-methylbutyl)amino]propanamide?
The canonical SMILES for N-(4-carbamothioylphenyl)-2-[methyl(2-methylbutyl)amino]propanamide is CCC(C)CN(C)C(C)C(=O)Nc1ccc(C(N)=S)cc1.
What is the InChIKey of N-(4-carbamothioylphenyl)-2-[methyl(2-methylbutyl)amino]propanamide?
The InChIKey is RPTYNVVYGSIAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-5-11(2)10-19(4)12(3)16(20)18-14-8-6-13(7-9-14)15(17)21/h6-9,11-12H,5,10H2,1-4H3,(H2,17,21)(H,18,20).
What are the key properties of N-(4-carbamothioylphenyl)-2-[methyl(2-methylbutyl)amino]propanamide?
N-(4-carbamothioylphenyl)-2-[methyl(2-methylbutyl)amino]propanamide has a molecular weight of 307.46 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioylphenyl)-2-[methyl(2-methylbutyl)amino]propanamide is sourced from PubChem (CID 43295842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).