N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide

C15H20Cl3N3OS — CID 7024823

IUPACN-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide
SMILESCCCC(=O)N[C@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C15H20Cl3N3OS/c1-4-5-12(22)20-13(15(16,17)18)21-14(23)19-11-8-9(2)6-7-10(11)3/h6-8,13H,4-5H2,1-3H3,(H,20,22)(H2,19,21,23)/t13-/m1/s1
InChIKeyVYJCZTBEDTYJDR-CYBMUJFWSA-N
MW396.77 g/mol
LogP4.20
Rot. Bonds5

About N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide

N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide (PubChem CID 7024823) 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-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide
PubChem CID7024823
Molecular FormulaC15H20Cl3N3OS
Molecular Weight396.77 g/mol
Exact Mass395.04
IUPAC NameN-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide
SMILESCCCC(=O)N[C@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C15H20Cl3N3OS/c1-4-5-12(22)20-13(15(16,17)18)21-14(23)19-11-8-9(2)6-7-10(11)3/h6-8,13H,4-5H2,1-3H3,(H,20,22)(H2,19,21,23)/t13-/m1/s1
InChIKeyVYJCZTBEDTYJDR-CYBMUJFWSA-N
XLogP4.20
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.77
LogP ≤ 54.20
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-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide
CID 4606269
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133219
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
CID 2305560
N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133217
N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518184
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1380061
N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide
CID 2830043
2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3249417
4-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1336634
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518174
5-bromo-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 3601911
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
CID 98160970

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide (CID 7024823) is N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide is CCCC(=O)N[C@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide?
The InChIKey is VYJCZTBEDTYJDR-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20Cl3N3OS/c1-4-5-12(22)20-13(15(16,17)18)21-14(23)19-11-8-9(2)6-7-10(11)3/h6-8,13H,4-5H2,1-3H3,(H,20,22)(H2,19,21,23)/t13-/m1/s1.
What are the key properties of N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide?
N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide has a molecular weight of 396.77 g/mol, XLogP of 4.20, 5 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-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide is sourced from PubChem (CID 7024823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).