2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide

C17H18Cl3N3OS — CID 3092625

IUPAC2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide
SMILESCC(C)C(=O)NC(NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C17H18Cl3N3OS/c1-10(2)14(24)22-15(17(18,19)20)23-16(25)21-13-9-5-7-11-6-3-4-8-12(11)13/h3-10,15H,1-2H3,(H,22,24)(H2,21,23,25)
InChIKeyLEWOFOVFBJXKIM-UHFFFAOYSA-N
MW418.78 g/mol
LogP4.59
Rot. Bonds4

About 2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide

2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide (PubChem CID 3092625) has the molecular formula C17H18Cl3N3OS and a molecular weight of 418.78 g/mol. Its IUPAC name is 2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide
PubChem CID3092625
Molecular FormulaC17H18Cl3N3OS
Molecular Weight418.78 g/mol
Exact Mass417.02
IUPAC Name2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide
SMILESCC(C)C(=O)NC(NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C17H18Cl3N3OS/c1-10(2)14(24)22-15(17(18,19)20)23-16(25)21-13-9-5-7-11-6-3-4-8-12(11)13/h3-10,15H,1-2H3,(H,22,24)(H2,21,23,25)
InChIKeyLEWOFOVFBJXKIM-UHFFFAOYSA-N
XLogP4.59
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.78
LogP ≤ 54.59
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

2,2-diphenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
CID 2830339
2-phenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
CID 6610938
2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide
CID 2830528
1-phenyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]urea
CID 2302561
3-chloro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 3093468
4-fluoro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 1336851
4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 3815950
2-fluoro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 2887415
2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide
CID 2829951
2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide
CID 18839296
N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]pentanamide
CID 18839265
3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 1380099

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide?
The IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide (CID 3092625) is 2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide is CC(C)C(=O)NC(NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide?
The InChIKey is LEWOFOVFBJXKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3N3OS/c1-10(2)14(24)22-15(17(18,19)20)23-16(25)21-13-9-5-7-11-6-3-4-8-12(11)13/h3-10,15H,1-2H3,(H,22,24)(H2,21,23,25).
What are the key properties of 2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide?
2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide has a molecular weight of 418.78 g/mol, XLogP of 4.59, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]propanamide is sourced from PubChem (CID 3092625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).