3-phenyl-N-[2,2,2-trichloro-1-[(1-methylindol-7-yl)carbamothioylamino]ethyl]propanamide

C21H21Cl3N4OS — CID 178128213

IUPAC3-phenyl-N-[2,2,2-trichloro-1-[(1-methylindol-7-yl)carbamothioylamino]ethyl]propanamide
SMILESCn1ccc2cccc(NC(=S)NC(NC(=O)CCc3ccccc3)C(Cl)(Cl)Cl)c21
InChIInChI=1S/C21H21Cl3N4OS/c1-28-13-12-15-8-5-9-16(18(15)28)25-20(30)27-19(21(22,23)24)26-17(29)11-10-14-6-3-2-4-7-14/h2-9,12-13,19H,10-11H2,1H3,(H,26,29)(H2,25,27,30)
InChIKeyVVRIXSQCZLLYNX-UHFFFAOYSA-N
MW483.85 g/mol
LogP4.91
Rot. Bonds6

About 3-phenyl-N-[2,2,2-trichloro-1-[(1-methylindol-7-yl)carbamothioylamino]ethyl]propanamide

3-phenyl-N-[2,2,2-trichloro-1-[(1-methylindol-7-yl)carbamothioylamino]ethyl]propanamide (PubChem CID 178128213) has the molecular formula C21H21Cl3N4OS and a molecular weight of 483.85 g/mol. Its IUPAC name is 3-phenyl-N-[2,2,2-trichloro-1-[(1-methylindol-7-yl)carbamothioylamino]ethyl]propanamide.

Molecular Properties

Compound Name3-phenyl-N-[2,2,2-trichloro-1-[(1-methylindol-7-yl)carbamothioylamino]ethyl]propanamide
PubChem CID178128213
Molecular FormulaC21H21Cl3N4OS
Molecular Weight483.85 g/mol
Exact Mass482.05
IUPAC Name3-phenyl-N-[2,2,2-trichloro-1-[(1-methylindol-7-yl)carbamothioylamino]ethyl]propanamide
SMILESCn1ccc2cccc(NC(=S)NC(NC(=O)CCc3ccccc3)C(Cl)(Cl)Cl)c21
InChIInChI=1S/C21H21Cl3N4OS/c1-28-13-12-15-8-5-9-16(18(15)28)25-20(30)27-19(21(22,23)24)26-17(29)11-10-14-6-3-2-4-7-14/h2-9,12-13,19H,10-11H2,1H3,(H,26,29)(H2,25,27,30)
InChIKeyVVRIXSQCZLLYNX-UHFFFAOYSA-N
XLogP4.91
TPSA58.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.85
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
CID 6610938
3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
CID 10436344
2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide
CID 3094500
N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide
CID 2830043
2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide
CID 3092625
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
CID 2887197
N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518184
1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea
CID 2302561
N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide
CID 18839265
3-phenyl-N-[2,2,2-trichloro-1-(piperazin-4-ide-1-carbothioylamino)ethyl]propanamide;rubidium(1+)
CID 178128131
2,2-diphenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
CID 2830339
2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3249417

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[2,2,2-trichloro-1-[(1-methylindol-7-yl)carbamothioylamino]ethyl]propanamide?
The IUPAC name of 3-phenyl-N-[2,2,2-trichloro-1-[(1-methylindol-7-yl)carbamothioylamino]ethyl]propanamide (CID 178128213) is 3-phenyl-N-[2,2,2-trichloro-1-[(1-methylindol-7-yl)carbamothioylamino]ethyl]propanamide.
What is the SMILES notation for 3-phenyl-N-[2,2,2-trichloro-1-[(1-methylindol-7-yl)carbamothioylamino]ethyl]propanamide?
The canonical SMILES for 3-phenyl-N-[2,2,2-trichloro-1-[(1-methylindol-7-yl)carbamothioylamino]ethyl]propanamide is Cn1ccc2cccc(NC(=S)NC(NC(=O)CCc3ccccc3)C(Cl)(Cl)Cl)c21.
What is the InChIKey of 3-phenyl-N-[2,2,2-trichloro-1-[(1-methylindol-7-yl)carbamothioylamino]ethyl]propanamide?
The InChIKey is VVRIXSQCZLLYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N4OS/c1-28-13-12-15-8-5-9-16(18(15)28)25-20(30)27-19(21(22,23)24)26-17(29)11-10-14-6-3-2-4-7-14/h2-9,12-13,19H,10-11H2,1H3,(H,26,29)(H2,25,27,30).
What are the key properties of 3-phenyl-N-[2,2,2-trichloro-1-[(1-methylindol-7-yl)carbamothioylamino]ethyl]propanamide?
3-phenyl-N-[2,2,2-trichloro-1-[(1-methylindol-7-yl)carbamothioylamino]ethyl]propanamide has a molecular weight of 483.85 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[2,2,2-trichloro-1-[(1-methylindol-7-yl)carbamothioylamino]ethyl]propanamide is sourced from PubChem (CID 178128213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).