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

C13H15Cl4N3OS — CID 18839296

IUPAC2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCCc1ccccc1NC(=S)NC(NC(=O)CCl)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl4N3OS/c1-2-8-5-3-4-6-9(8)18-12(22)20-11(13(15,16)17)19-10(21)7-14/h3-6,11H,2,7H2,1H3,(H,19,21)(H2,18,20,22)
InChIKeyVTLPQVOZQNYPNX-UHFFFAOYSA-N
MW403.16 g/mol
LogP3.59
Rot. Bonds5

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

2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 18839296) has the molecular formula C13H15Cl4N3OS and a molecular weight of 403.16 g/mol. Its IUPAC name is 2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide
PubChem CID18839296
Molecular FormulaC13H15Cl4N3OS
Molecular Weight403.16 g/mol
Exact Mass400.97
IUPAC Name2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCCc1ccccc1NC(=S)NC(NC(=O)CCl)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl4N3OS/c1-2-8-5-3-4-6-9(8)18-12(22)20-11(13(15,16)17)19-10(21)7-14/h3-6,11H,2,7H2,1H3,(H,19,21)(H2,18,20,22)
InChIKeyVTLPQVOZQNYPNX-UHFFFAOYSA-N
XLogP3.59
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.16
LogP ≤ 53.59
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-ethylphenyl)carbamothioylamino]ethyl]pentanamide
CID 18839265
2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3249417
ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate
CID 18839259
4-iodo-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide
CID 18839283
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2906627
4-methoxy-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]benzamide
CID 18839287
N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide
CID 2830043
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
CID 2305560
N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518184
2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3641256
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide
CID 2252597
1,3-bis(2-ethylphenyl)thiourea
CID 3034485

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide (CID 18839296) is 2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide is CCc1ccccc1NC(=S)NC(NC(=O)CCl)C(Cl)(Cl)Cl.
What is the InChIKey of 2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is VTLPQVOZQNYPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl4N3OS/c1-2-8-5-3-4-6-9(8)18-12(22)20-11(13(15,16)17)19-10(21)7-14/h3-6,11H,2,7H2,1H3,(H,19,21)(H2,18,20,22).
What are the key properties of 2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide?
2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 403.16 g/mol, XLogP of 3.59, 5 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-ethylphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 18839296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).