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

C13H16Cl3N3OS — CID 2830626

IUPACN-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCC(=O)NC(NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl3N3OS/c1-7-4-5-10(8(2)6-7)18-12(21)19-11(13(14,15)16)17-9(3)20/h4-6,11H,1-3H3,(H,17,20)(H2,18,19,21)
InChIKeyXOPDBCZAQNFOHF-UHFFFAOYSA-N
MW368.72 g/mol
LogP3.42
Rot. Bonds3

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

N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 2830626) has the molecular formula C13H16Cl3N3OS and a molecular weight of 368.72 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
PubChem CID2830626
Molecular FormulaC13H16Cl3N3OS
Molecular Weight368.72 g/mol
Exact Mass367.01
IUPAC NameN-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCC(=O)NC(NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl3N3OS/c1-7-4-5-10(8(2)6-7)18-12(21)19-11(13(14,15)16)17-9(3)20/h4-6,11H,1-3H3,(H,17,20)(H2,18,19,21)
InChIKeyXOPDBCZAQNFOHF-UHFFFAOYSA-N
XLogP3.42
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.72
LogP ≤ 53.42
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

2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]propanamide
CID 2830614
1-Propyl-3-(2,4-xylyl)urea
CID 295350
Amidochlor
CID 38407
N-(2,2,2-Trichloro-1-(((mesitylamino)carbothioyl)amino)ethyl)benzamide
CID 2887414
N-{2,2,2-Trichloro-1-[3-(2,4-dimethyl-phenyl)-thioureido]-ethyl}-benzamide
CID 3090814
N-[(2,4-dimethylphenyl)carbamothioyl]cyclopropanecarboxamide
CID 833428
Urea, 1-(2-chloroethyl)-3-mesityl-
CID 97149
2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]propanamide
CID 2830613
1,1-Dipropyl-3-(2,4-xylyl)urea
CID 3311942
1,1-Diethyl-3-(2,4-xylyl)urea
CID 4548329
2-methyl-N-(2,2,2-trichloro-1-{[(2,4-dimethylphenyl)carbamothioyl]amino}ethyl)benzamide
CID 2829992
N-{1-[(anilinocarbothioyl)amino]-2,2,2-trichloroethyl}-3-methylbutanamide
CID 3091280

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide (CID 2830626) is N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide is CC(=O)NC(NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is XOPDBCZAQNFOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3N3OS/c1-7-4-5-10(8(2)6-7)18-12(21)19-11(13(14,15)16)17-9(3)20/h4-6,11H,1-3H3,(H,17,20)(H2,18,19,21).
What are the key properties of N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide?
N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 368.72 g/mol, XLogP of 3.42, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 2830626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).