N-[1-(1,3-benzothiazol-6-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide

C19H15Cl3N4OS2 — CID 91234459

IUPACN-[1-(1,3-benzothiazol-6-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(NC(=S)Nc1ccc2ncsc2c1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H15Cl3N4OS2/c20-19(21,22)17(25-16(27)9-6-12-4-2-1-3-5-12)26-18(28)24-13-7-8-14-15(10-13)29-11-23-14/h1-11,17H,(H,25,27)(H2,24,26,28)
InChIKeyWWAOOMSRMWOSPU-UHFFFAOYSA-N
MW485.85 g/mol
LogP5.11
Rot. Bonds5

About N-[1-(1,3-benzothiazol-6-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide

N-[1-(1,3-benzothiazol-6-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide (PubChem CID 91234459) has the molecular formula C19H15Cl3N4OS2 and a molecular weight of 485.85 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-6-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-6-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
PubChem CID91234459
Molecular FormulaC19H15Cl3N4OS2
Molecular Weight485.85 g/mol
Exact Mass483.98
IUPAC NameN-[1-(1,3-benzothiazol-6-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(NC(=S)Nc1ccc2ncsc2c1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H15Cl3N4OS2/c20-19(21,22)17(25-16(27)9-6-12-4-2-1-3-5-12)26-18(28)24-13-7-8-14-15(10-13)29-11-23-14/h1-11,17H,(H,25,27)(H2,24,26,28)
InChIKeyWWAOOMSRMWOSPU-UHFFFAOYSA-N
XLogP5.11
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.85
LogP ≤ 55.11
H-Bond Donors ≤ 53
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-N-[2,2,2-trichloro-1-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide
CID 3700434
4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2829977
(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 92846953
(Z)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2133230
3-phenyl-N-[2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2829965
3-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate
CID 2252557
(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2252534
N-[1-(1,3-benzothiazol-2-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 90934902
(Z)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 92970028
(E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-methyl-1,3-benzothiazol-2-yl)carbamothioylamino]ethyl]prop-2-enamide
CID 178128161
N-(1,3-benzothiazol-6-yl)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 76617213
N-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide
CID 76617091

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-6-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[1-(1,3-benzothiazol-6-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide (CID 91234459) is N-[1-(1,3-benzothiazol-6-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-6-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-6-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)NC(NC(=S)Nc1ccc2ncsc2c1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[1-(1,3-benzothiazol-6-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
The InChIKey is WWAOOMSRMWOSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N4OS2/c20-19(21,22)17(25-16(27)9-6-12-4-2-1-3-5-12)26-18(28)24-13-7-8-14-15(10-13)29-11-23-14/h1-11,17H,(H,25,27)(H2,24,26,28).
What are the key properties of N-[1-(1,3-benzothiazol-6-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
N-[1-(1,3-benzothiazol-6-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide has a molecular weight of 485.85 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-6-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 91234459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).