N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide

C15H20Cl3N3OS — CID 40518174

IUPACN-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
SMILESCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H20Cl3N3OS/c1-3-4-5-12(22)20-13(15(16,17)18)21-14(23)19-11-8-6-10(2)7-9-11/h6-9,13H,3-5H2,1-2H3,(H,20,22)(H2,19,21,23)/t13-/m1/s1
InChIKeyJOJVNXKGTPUPCM-CYBMUJFWSA-N
MW396.77 g/mol
LogP4.28
Rot. Bonds6

About N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide

N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide (PubChem CID 40518174) has the molecular formula C15H20Cl3N3OS and a molecular weight of 396.77 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
PubChem CID40518174
Molecular FormulaC15H20Cl3N3OS
Molecular Weight396.77 g/mol
Exact Mass395.04
IUPAC NameN-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
SMILESCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H20Cl3N3OS/c1-3-4-5-12(22)20-13(15(16,17)18)21-14(23)19-11-8-6-10(2)7-9-11/h6-9,13H,3-5H2,1-2H3,(H,20,22)(H2,19,21,23)/t13-/m1/s1
InChIKeyJOJVNXKGTPUPCM-CYBMUJFWSA-N
XLogP4.28
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.77
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
CID 98160970
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133219
N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 4090269
4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3093407
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982
N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide
CID 99692880
N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]hexanamide
CID 2252609
methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate
CID 4140618
N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide
CID 4102388
N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]heptanamide
CID 92837357
N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518184

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide (CID 40518174) is N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide is CCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide?
The InChIKey is JOJVNXKGTPUPCM-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20Cl3N3OS/c1-3-4-5-12(22)20-13(15(16,17)18)21-14(23)19-11-8-6-10(2)7-9-11/h6-9,13H,3-5H2,1-2H3,(H,20,22)(H2,19,21,23)/t13-/m1/s1.
What are the key properties of N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide?
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide has a molecular weight of 396.77 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide is sourced from PubChem (CID 40518174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).