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

C15H20Cl3N3OS — CID 40518184

IUPACN-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide
SMILESCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C15H20Cl3N3OS/c1-3-4-9-12(22)20-13(15(16,17)18)21-14(23)19-11-8-6-5-7-10(11)2/h5-8,13H,3-4,9H2,1-2H3,(H,20,22)(H2,19,21,23)/t13-/m0/s1
InChIKeyWBSLNPOTNOEJCX-ZDUSSCGKSA-N
MW396.77 g/mol
LogP4.28
Rot. Bonds6

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

N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide (PubChem CID 40518184) has the molecular formula C15H20Cl3N3OS and a molecular weight of 396.77 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide
PubChem CID40518184
Molecular FormulaC15H20Cl3N3OS
Molecular Weight396.77 g/mol
Exact Mass395.04
IUPAC NameN-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide
SMILESCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C15H20Cl3N3OS/c1-3-4-9-12(22)20-13(15(16,17)18)21-14(23)19-11-8-6-5-7-10(11)2/h5-8,13H,3-4,9H2,1-2H3,(H,20,22)(H2,19,21,23)/t13-/m0/s1
InChIKeyWBSLNPOTNOEJCX-ZDUSSCGKSA-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-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide
CID 18839265
2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3249417
2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3641256
N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide
CID 98130387
N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide
CID 4606269
ethyl 2-[[2,2,2-trichloro-1-(pentanoylamino)ethyl]carbamothioylamino]benzoate
CID 18839541
N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide
CID 2830043
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518174
N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide
CID 7024823
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982
N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide
CID 4143812

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide (CID 40518184) is N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide is CCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide?
The InChIKey is WBSLNPOTNOEJCX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20Cl3N3OS/c1-3-4-9-12(22)20-13(15(16,17)18)21-14(23)19-11-8-6-5-7-10(11)2/h5-8,13H,3-4,9H2,1-2H3,(H,20,22)(H2,19,21,23)/t13-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide?
N-[(1S)-2,2,2-trichloro-1-[(2-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-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide is sourced from PubChem (CID 40518184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).