3-methyl-N-[(1S)-2,2,2-trichloro-1-(cycloheptylidenecarbamothioylamino)ethyl]benzamide

C18H22Cl3N3OS — CID 92837364

IUPAC3-methyl-N-[(1S)-2,2,2-trichloro-1-(cycloheptylidenecarbamothioylamino)ethyl]benzamide
SMILESCc1cccc(C(=O)N[C@@H](NC(=S)N=C2CCCCCC2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C18H22Cl3N3OS/c1-12-7-6-8-13(11-12)15(25)23-16(18(19,20)21)24-17(26)22-14-9-4-2-3-5-10-14/h6-8,11,16H,2-5,9-10H2,1H3,(H,23,25)(H,24,26)/t16-/m0/s1
InChIKeyZTQKUTFMPHGORH-INIZCTEOSA-N
MW434.82 g/mol
LogP5.09
Rot. Bonds3

About 3-methyl-N-[(1S)-2,2,2-trichloro-1-(cycloheptylidenecarbamothioylamino)ethyl]benzamide

3-methyl-N-[(1S)-2,2,2-trichloro-1-(cycloheptylidenecarbamothioylamino)ethyl]benzamide (PubChem CID 92837364) has the molecular formula C18H22Cl3N3OS and a molecular weight of 434.82 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-2,2,2-trichloro-1-(cycloheptylidenecarbamothioylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(1S)-2,2,2-trichloro-1-(cycloheptylidenecarbamothioylamino)ethyl]benzamide
PubChem CID92837364
Molecular FormulaC18H22Cl3N3OS
Molecular Weight434.82 g/mol
Exact Mass433.05
IUPAC Name3-methyl-N-[(1S)-2,2,2-trichloro-1-(cycloheptylidenecarbamothioylamino)ethyl]benzamide
SMILESCc1cccc(C(=O)N[C@@H](NC(=S)N=C2CCCCCC2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C18H22Cl3N3OS/c1-12-7-6-8-13(11-12)15(25)23-16(18(19,20)21)24-17(26)22-14-9-4-2-3-5-10-14/h6-8,11,16H,2-5,9-10H2,1H3,(H,23,25)(H,24,26)/t16-/m0/s1
InChIKeyZTQKUTFMPHGORH-INIZCTEOSA-N
XLogP5.09
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.82
LogP ≤ 55.09
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[(1R)-2,2,2-trichloro-1-(cycloheptylidenecarbamothioylamino)ethyl]benzamide
CID 92837367
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1106788
3-methyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]benzamide
CID 4231231
N-(cyclododecylideneamino)-3-methylbenzamide
CID 4110960
N-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide
CID 27340129
N-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide
CID 31725847
N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide
CID 170860788
3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
CID 2252592
3-methyl-N-[2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 4510688
3-methyl-N-[(1R)-2,2,2-trichloro-1-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 7060501
ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 18839518
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2302498

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1S)-2,2,2-trichloro-1-(cycloheptylidenecarbamothioylamino)ethyl]benzamide?
The IUPAC name of 3-methyl-N-[(1S)-2,2,2-trichloro-1-(cycloheptylidenecarbamothioylamino)ethyl]benzamide (CID 92837364) is 3-methyl-N-[(1S)-2,2,2-trichloro-1-(cycloheptylidenecarbamothioylamino)ethyl]benzamide.
What is the SMILES notation for 3-methyl-N-[(1S)-2,2,2-trichloro-1-(cycloheptylidenecarbamothioylamino)ethyl]benzamide?
The canonical SMILES for 3-methyl-N-[(1S)-2,2,2-trichloro-1-(cycloheptylidenecarbamothioylamino)ethyl]benzamide is Cc1cccc(C(=O)N[C@@H](NC(=S)N=C2CCCCCC2)C(Cl)(Cl)Cl)c1.
What is the InChIKey of 3-methyl-N-[(1S)-2,2,2-trichloro-1-(cycloheptylidenecarbamothioylamino)ethyl]benzamide?
The InChIKey is ZTQKUTFMPHGORH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22Cl3N3OS/c1-12-7-6-8-13(11-12)15(25)23-16(18(19,20)21)24-17(26)22-14-9-4-2-3-5-10-14/h6-8,11,16H,2-5,9-10H2,1H3,(H,23,25)(H,24,26)/t16-/m0/s1.
What are the key properties of 3-methyl-N-[(1S)-2,2,2-trichloro-1-(cycloheptylidenecarbamothioylamino)ethyl]benzamide?
3-methyl-N-[(1S)-2,2,2-trichloro-1-(cycloheptylidenecarbamothioylamino)ethyl]benzamide has a molecular weight of 434.82 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1S)-2,2,2-trichloro-1-(cycloheptylidenecarbamothioylamino)ethyl]benzamide is sourced from PubChem (CID 92837364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).