N-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide

C11H10Cl5N3OS — CID 1380121

IUPACN-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide
SMILESCC(=O)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl5N3OS/c1-5(20)17-9(11(14,15)16)19-10(21)18-8-4-6(12)2-3-7(8)13/h2-4,9H,1H3,(H,17,20)(H2,18,19,21)/t9-/m0/s1
InChIKeyMDSCSOBJOTYHAE-VIFPVBQESA-N
MW409.55 g/mol
LogP4.11
Rot. Bonds3

About N-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide

N-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 1380121) has the molecular formula C11H10Cl5N3OS and a molecular weight of 409.55 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide
PubChem CID1380121
Molecular FormulaC11H10Cl5N3OS
Molecular Weight409.55 g/mol
Exact Mass406.90
IUPAC NameN-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide
SMILESCC(=O)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl5N3OS/c1-5(20)17-9(11(14,15)16)19-10(21)18-8-4-6(12)2-3-7(8)13/h2-4,9H,1H3,(H,17,20)(H2,18,19,21)/t9-/m0/s1
InChIKeyMDSCSOBJOTYHAE-VIFPVBQESA-N
XLogP4.11
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.11
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-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 2830080
1,1-diethyl-3-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]urea
CID 35580385
2-methyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 4549022
2,2-diphenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 3562838
(Z)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 92970028
2-methyl-N-[2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3092501
2,4-dichloro-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 5064195
2-(2,4-dichlorophenoxy)-N-[(1S)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 98128976
N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide
CID 2830043
methyl 4-oxo-4-[[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]amino]butanoate
CID 51056913
N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-chlorobenzamide
CID 5254034
3-chloro-N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 7025535

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide (CID 1380121) is N-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide is CC(=O)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is MDSCSOBJOTYHAE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10Cl5N3OS/c1-5(20)17-9(11(14,15)16)19-10(21)18-8-4-6(12)2-3-7(8)13/h2-4,9H,1H3,(H,17,20)(H2,18,19,21)/t9-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide?
N-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 409.55 g/mol, XLogP of 4.11, 3 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-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 1380121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).