(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanamide

C14H21N3OS — CID 118906998

IUPAC(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(C)C(=S)Nc1ccccc1
InChIInChI=1S/C14H21N3OS/c1-10(2)9-12(13(15)18)17(3)14(19)16-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H2,15,18)(H,16,19)/t12-/m0/s1
InChIKeyURRWXEQJOHXPMS-LBPRGKRZSA-N
MW279.41 g/mol
LogP2.22
Rot. Bonds5

About (2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanamide

(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanamide (PubChem CID 118906998) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is (2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanamide
PubChem CID118906998
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(C)C(=S)Nc1ccccc1
InChIInChI=1S/C14H21N3OS/c1-10(2)9-12(13(15)18)17(3)14(19)16-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H2,15,18)(H,16,19)/t12-/m0/s1
InChIKeyURRWXEQJOHXPMS-LBPRGKRZSA-N
XLogP2.22
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-4-methyl-1-oxopentan-2-yl)-N-methyl-2-phenylbenzamide
CID 68728016
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methyl-2-phenylbenzamide
CID 68728242
N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methyl-2-phenylbenzamide
CID 68726081
4-methyl-N-phenyl-2-sulfanylpentanamide
CID 162738947
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)-N-hydroxycarbamate
CID 174607780
(2S)-2-[[(2R)-1-(N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]anilino)-1-oxopropan-2-yl]amino]propanoic acid
CID 125473377
phenylurea;thiourea
CID 160770333
2-(4-methylpentan-2-yl)-1-phenylguanidine
CID 62362763
2-isocyano-4-methyl-N-phenylpentanamide
CID 71322028
ethyl (2R)-2-[methyl(phenylcarbamoyl)amino]propanoate
CID 102002334
1,1-bis(3-methylbutoxy)-3-phenylthiourea
CID 141229065
1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea
CID 63224229

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanamide?
The IUPAC name of (2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanamide (CID 118906998) is (2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanamide?
The canonical SMILES for (2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanamide is CC(C)C[C@@H](C(N)=O)N(C)C(=S)Nc1ccccc1.
What is the InChIKey of (2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanamide?
The InChIKey is URRWXEQJOHXPMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-10(2)9-12(13(15)18)17(3)14(19)16-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H2,15,18)(H,16,19)/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanamide?
(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanamide has a molecular weight of 279.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanamide is sourced from PubChem (CID 118906998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).