2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide

C12H13Cl4N3OS — CID 3249417

IUPAC2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCc1ccccc1NC(=S)NC(NC(=O)CCl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl4N3OS/c1-7-4-2-3-5-8(7)17-11(21)19-10(12(14,15)16)18-9(20)6-13/h2-5,10H,6H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyYLGCTMBTSVIKGH-UHFFFAOYSA-N
MW389.14 g/mol
LogP3.33
Rot. Bonds4

About 2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide

2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 3249417) has the molecular formula C12H13Cl4N3OS and a molecular weight of 389.14 g/mol. Its IUPAC name is 2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
PubChem CID3249417
Molecular FormulaC12H13Cl4N3OS
Molecular Weight389.14 g/mol
Exact Mass386.95
IUPAC Name2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCc1ccccc1NC(=S)NC(NC(=O)CCl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl4N3OS/c1-7-4-2-3-5-8(7)17-11(21)19-10(12(14,15)16)18-9(20)6-13/h2-5,10H,6H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyYLGCTMBTSVIKGH-UHFFFAOYSA-N
XLogP3.33
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.14
LogP ≤ 53.33
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-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3641256
N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518184
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
CID 2305560
2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide
CID 18839296
2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]propanamide
CID 2830614
2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2829994
2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 2831480
N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]butanamide
CID 7024823
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1106788
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2906627
3-chloro-N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 7025535
3-bromo-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 3731670

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide (CID 3249417) is 2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide is Cc1ccccc1NC(=S)NC(NC(=O)CCl)C(Cl)(Cl)Cl.
What is the InChIKey of 2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is YLGCTMBTSVIKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl4N3OS/c1-7-4-2-3-5-8(7)17-11(21)19-10(12(14,15)16)18-9(20)6-13/h2-5,10H,6H2,1H3,(H,18,20)(H2,17,19,21).
What are the key properties of 2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide?
2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 389.14 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 3249417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).