N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide

C19H19Cl3N4O2S — CID 170860788

IUPACN-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(NC(=S)Nc2ccc(C(=O)CN)cc2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C19H19Cl3N4O2S/c1-11-3-2-4-13(9-11)16(28)25-17(19(20,21)22)26-18(29)24-14-7-5-12(6-8-14)15(27)10-23/h2-9,17H,10,23H2,1H3,(H,25,28)(H2,24,26,29)
InChIKeyQZUKGPHKWYGRGI-UHFFFAOYSA-N
MW473.81 g/mol
LogP3.55
Rot. Bonds6

About N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide

N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide (PubChem CID 170860788) has the molecular formula C19H19Cl3N4O2S and a molecular weight of 473.81 g/mol. Its IUPAC name is N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide
PubChem CID170860788
Molecular FormulaC19H19Cl3N4O2S
Molecular Weight473.81 g/mol
Exact Mass472.03
IUPAC NameN-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(NC(=S)Nc2ccc(C(=O)CN)cc2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C19H19Cl3N4O2S/c1-11-3-2-4-13(9-11)16(28)25-17(19(20,21)22)26-18(29)24-14-7-5-12(6-8-14)15(27)10-23/h2-9,17H,10,23H2,1H3,(H,25,28)(H2,24,26,29)
InChIKeyQZUKGPHKWYGRGI-UHFFFAOYSA-N
XLogP3.55
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.81
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
CID 2252592
3-iodo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 4604378
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1106788
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2302498
3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2831444
4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 1106829
ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 18839518
4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide
CID 2906186
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide
CID 4511301
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1380236
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 2305775

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide?
The IUPAC name of N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide (CID 170860788) is N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide?
The canonical SMILES for N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide is Cc1cccc(C(=O)NC(NC(=S)Nc2ccc(C(=O)CN)cc2)C(Cl)(Cl)Cl)c1.
What is the InChIKey of N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide?
The InChIKey is QZUKGPHKWYGRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3N4O2S/c1-11-3-2-4-13(9-11)16(28)25-17(19(20,21)22)26-18(29)24-14-7-5-12(6-8-14)15(27)10-23/h2-9,17H,10,23H2,1H3,(H,25,28)(H2,24,26,29).
What are the key properties of N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide?
N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide has a molecular weight of 473.81 g/mol, XLogP of 3.55, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide is sourced from PubChem (CID 170860788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).