2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide

C13H15Cl4N3OS — CID 2305560

IUPAC2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCc1ccc(NC(=S)N[C@@H](NC(=O)CCl)C(Cl)(Cl)Cl)c(C)c1
InChIInChI=1S/C13H15Cl4N3OS/c1-7-3-4-9(8(2)5-7)18-12(22)20-11(13(15,16)17)19-10(21)6-14/h3-5,11H,6H2,1-2H3,(H,19,21)(H2,18,20,22)/t11-/m1/s1
InChIKeyUXFHMABXUVQFLC-LLVKDONJSA-N
MW403.16 g/mol
LogP3.64
Rot. Bonds4

About 2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide

2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 2305560) has the molecular formula C13H15Cl4N3OS and a molecular weight of 403.16 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
PubChem CID2305560
Molecular FormulaC13H15Cl4N3OS
Molecular Weight403.16 g/mol
Exact Mass400.97
IUPAC Name2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCc1ccc(NC(=S)N[C@@H](NC(=O)CCl)C(Cl)(Cl)Cl)c(C)c1
InChIInChI=1S/C13H15Cl4N3OS/c1-7-3-4-9(8(2)5-7)18-12(22)20-11(13(15,16)17)19-10(21)6-14/h3-5,11H,6H2,1-2H3,(H,19,21)(H2,18,20,22)/t11-/m1/s1
InChIKeyUXFHMABXUVQFLC-LLVKDONJSA-N
XLogP3.64
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.16
LogP ≤ 53.64
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

2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3249417
N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide
CID 7024823
2-(4-ethylphenoxy)-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
CID 2282761
4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1336631
2-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 3601688
N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 2829926
2,4-dichloro-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 5064195
N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide
CID 4606269
3-iodo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 3302009
2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide
CID 18839296
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1380061
2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3641256

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide (CID 2305560) is 2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide is Cc1ccc(NC(=S)N[C@@H](NC(=O)CCl)C(Cl)(Cl)Cl)c(C)c1.
What is the InChIKey of 2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is UXFHMABXUVQFLC-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15Cl4N3OS/c1-7-3-4-9(8(2)5-7)18-12(22)20-11(13(15,16)17)19-10(21)6-14/h3-5,11H,6H2,1-2H3,(H,19,21)(H2,18,20,22)/t11-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide?
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 403.16 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 2305560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).