N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide

C14H18Cl3N3OS — CID 2133217

IUPACN-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide
SMILESCCCC(=O)N[C@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18Cl3N3OS/c1-3-5-11(21)19-12(14(15,16)17)20-13(22)18-10-7-4-6-9(2)8-10/h4,6-8,12H,3,5H2,1-2H3,(H,19,21)(H2,18,20,22)/t12-/m1/s1
InChIKeyYANPUZQHJYTDCG-GFCCVEGCSA-N
MW382.74 g/mol
LogP3.89
Rot. Bonds5

About N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide

N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide (PubChem CID 2133217) has the molecular formula C14H18Cl3N3OS and a molecular weight of 382.74 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide
PubChem CID2133217
Molecular FormulaC14H18Cl3N3OS
Molecular Weight382.74 g/mol
Exact Mass381.02
IUPAC NameN-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide
SMILESCCCC(=O)N[C@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18Cl3N3OS/c1-3-5-11(21)19-12(14(15,16)17)20-13(22)18-10-7-4-6-9(2)8-10/h4,6-8,12H,3,5H2,1-2H3,(H,19,21)(H2,18,20,22)/t12-/m1/s1
InChIKeyYANPUZQHJYTDCG-GFCCVEGCSA-N
XLogP3.89
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.74
LogP ≤ 53.89
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-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]hexanamide
CID 2252609
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133219
methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate
CID 2301603
N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide
CID 7024823
N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide
CID 98123378
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518174
3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3507549
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2302498
N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]butanamide
CID 3093427
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1371818

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide (CID 2133217) is N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide is CCCC(=O)N[C@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide?
The InChIKey is YANPUZQHJYTDCG-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18Cl3N3OS/c1-3-5-11(21)19-12(14(15,16)17)20-13(22)18-10-7-4-6-9(2)8-10/h4,6-8,12H,3,5H2,1-2H3,(H,19,21)(H2,18,20,22)/t12-/m1/s1.
What are the key properties of N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide?
N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide has a molecular weight of 382.74 g/mol, XLogP of 3.89, 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-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide is sourced from PubChem (CID 2133217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).