N-[1-(azepane-1-carbothioylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide

C20H22Cl3N3OS — CID 3968266

IUPACN-[1-(azepane-1-carbothioylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide
SMILESO=C(NC(NC(=S)N1CCCCCC1)C(Cl)(Cl)Cl)c1cccc2ccccc12
InChIInChI=1S/C20H22Cl3N3OS/c21-20(22,23)18(25-19(28)26-12-5-1-2-6-13-26)24-17(27)16-11-7-9-14-8-3-4-10-15(14)16/h3-4,7-11,18H,1-2,5-6,12-13H2,(H,24,27)(H,25,28)
InChIKeyOWTZQGLBWQUHKH-UHFFFAOYSA-N
MW458.84 g/mol
LogP5.02
Rot. Bonds3

About N-[1-(azepane-1-carbothioylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide

N-[1-(azepane-1-carbothioylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide (PubChem CID 3968266) has the molecular formula C20H22Cl3N3OS and a molecular weight of 458.84 g/mol. Its IUPAC name is N-[1-(azepane-1-carbothioylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[1-(azepane-1-carbothioylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide
PubChem CID3968266
Molecular FormulaC20H22Cl3N3OS
Molecular Weight458.84 g/mol
Exact Mass457.05
IUPAC NameN-[1-(azepane-1-carbothioylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide
SMILESO=C(NC(NC(=S)N1CCCCCC1)C(Cl)(Cl)Cl)c1cccc2ccccc12
InChIInChI=1S/C20H22Cl3N3OS/c21-20(22,23)18(25-19(28)26-12-5-1-2-6-13-26)24-17(27)16-11-7-9-14-8-3-4-10-15(14)16/h3-4,7-11,18H,1-2,5-6,12-13H2,(H,24,27)(H,25,28)
InChIKeyOWTZQGLBWQUHKH-UHFFFAOYSA-N
XLogP5.02
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.84
LogP ≤ 55.02
H-Bond Donors ≤ 52
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-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 2887415
N-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide
CID 1048968
N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)naphthalene-1-carboxamide
CID 4753408
N-[4-(pyrrolidine-1-carbonyl)phenyl]naphthalene-1-carboxamide
CID 2986145
4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 3815950
N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide
CID 1159798
N-[1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide
CID 18879602
N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3316137
N-[[1-(cyclohexanecarbonyl)piperidin-3-yl]methyl]naphthalene-1-carboxamide
CID 45219081
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide
CID 98543246
(3R)-1-(naphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 7131658

Frequently Asked Questions

What is the IUPAC name of N-[1-(azepane-1-carbothioylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide?
The IUPAC name of N-[1-(azepane-1-carbothioylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide (CID 3968266) is N-[1-(azepane-1-carbothioylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[1-(azepane-1-carbothioylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[1-(azepane-1-carbothioylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide is O=C(NC(NC(=S)N1CCCCCC1)C(Cl)(Cl)Cl)c1cccc2ccccc12.
What is the InChIKey of N-[1-(azepane-1-carbothioylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide?
The InChIKey is OWTZQGLBWQUHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl3N3OS/c21-20(22,23)18(25-19(28)26-12-5-1-2-6-13-26)24-17(27)16-11-7-9-14-8-3-4-10-15(14)16/h3-4,7-11,18H,1-2,5-6,12-13H2,(H,24,27)(H,25,28).
What are the key properties of N-[1-(azepane-1-carbothioylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide?
N-[1-(azepane-1-carbothioylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide has a molecular weight of 458.84 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepane-1-carbothioylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 3968266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).