(E)-3-phenyl-N-[2,2,2-trichloro-1-[[(Z)-(2-cyclopropyltetrazolidin-5-ylidene)carbamothioyl]amino]ethyl]prop-2-enamide

C16H18Cl3N7OS — CID 135503498

IUPAC(E)-3-phenyl-N-[2,2,2-trichloro-1-[[(Z)-(2-cyclopropyltetrazolidin-5-ylidene)carbamothioyl]amino]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(NC(=S)/N=C1/NNN(C2CC2)N1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H18Cl3N7OS/c17-16(18,19)13(20-12(27)9-6-10-4-2-1-3-5-10)21-15(28)22-14-23-25-26(24-14)11-7-8-11/h1-6,9,11,13,25H,7-8H2,(H,20,27)(H3,21,22,23,24,28)/b9-6+
InChIKeyNAPKKKCFZHUMPL-RMKNXTFCSA-N
MW462.79 g/mol
LogP1.73
Rot. Bonds5

About (E)-3-phenyl-N-[2,2,2-trichloro-1-[[(Z)-(2-cyclopropyltetrazolidin-5-ylidene)carbamothioyl]amino]ethyl]prop-2-enamide

(E)-3-phenyl-N-[2,2,2-trichloro-1-[[(Z)-(2-cyclopropyltetrazolidin-5-ylidene)carbamothioyl]amino]ethyl]prop-2-enamide (PubChem CID 135503498) has the molecular formula C16H18Cl3N7OS and a molecular weight of 462.79 g/mol. Its IUPAC name is (E)-3-phenyl-N-[2,2,2-trichloro-1-[[(Z)-(2-cyclopropyltetrazolidin-5-ylidene)carbamothioyl]amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[2,2,2-trichloro-1-[[(Z)-(2-cyclopropyltetrazolidin-5-ylidene)carbamothioyl]amino]ethyl]prop-2-enamide
PubChem CID135503498
Molecular FormulaC16H18Cl3N7OS
Molecular Weight462.79 g/mol
Exact Mass461.04
IUPAC Name(E)-3-phenyl-N-[2,2,2-trichloro-1-[[(Z)-(2-cyclopropyltetrazolidin-5-ylidene)carbamothioyl]amino]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(NC(=S)/N=C1/NNN(C2CC2)N1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H18Cl3N7OS/c17-16(18,19)13(20-12(27)9-6-10-4-2-1-3-5-10)21-15(28)22-14-23-25-26(24-14)11-7-8-11/h1-6,9,11,13,25H,7-8H2,(H,20,27)(H3,21,22,23,24,28)/b9-6+
InChIKeyNAPKKKCFZHUMPL-RMKNXTFCSA-N
XLogP1.73
TPSA92.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.79
LogP ≤ 51.73
H-Bond Donors ≤ 55
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': 'imine_1', '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-(cyclohexylamino)ethyl]prop-2-enamide
CID 3096947
(E)-N-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 178128725
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-(naphthalen-2-ylcarbamothioylamino)ethyl]prop-2-enamide
CID 3700434
3-phenyl-N-[2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2829965
(Z)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 92970028
(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2252534
(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide
CID 7024671
(Z)-3-phenyl-N-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide
CID 21177421
3-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate
CID 2252557

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[2,2,2-trichloro-1-[[(Z)-(2-cyclopropyltetrazolidin-5-ylidene)carbamothioyl]amino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[2,2,2-trichloro-1-[[(Z)-(2-cyclopropyltetrazolidin-5-ylidene)carbamothioyl]amino]ethyl]prop-2-enamide (CID 135503498) is (E)-3-phenyl-N-[2,2,2-trichloro-1-[[(Z)-(2-cyclopropyltetrazolidin-5-ylidene)carbamothioyl]amino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[2,2,2-trichloro-1-[[(Z)-(2-cyclopropyltetrazolidin-5-ylidene)carbamothioyl]amino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[2,2,2-trichloro-1-[[(Z)-(2-cyclopropyltetrazolidin-5-ylidene)carbamothioyl]amino]ethyl]prop-2-enamide is O=C(/C=C/c1ccccc1)NC(NC(=S)/N=C1/NNN(C2CC2)N1)C(Cl)(Cl)Cl.
What is the InChIKey of (E)-3-phenyl-N-[2,2,2-trichloro-1-[[(Z)-(2-cyclopropyltetrazolidin-5-ylidene)carbamothioyl]amino]ethyl]prop-2-enamide?
The InChIKey is NAPKKKCFZHUMPL-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H18Cl3N7OS/c17-16(18,19)13(20-12(27)9-6-10-4-2-1-3-5-10)21-15(28)22-14-23-25-26(24-14)11-7-8-11/h1-6,9,11,13,25H,7-8H2,(H,20,27)(H3,21,22,23,24,28)/b9-6+.
What are the key properties of (E)-3-phenyl-N-[2,2,2-trichloro-1-[[(Z)-(2-cyclopropyltetrazolidin-5-ylidene)carbamothioyl]amino]ethyl]prop-2-enamide?
(E)-3-phenyl-N-[2,2,2-trichloro-1-[[(Z)-(2-cyclopropyltetrazolidin-5-ylidene)carbamothioyl]amino]ethyl]prop-2-enamide has a molecular weight of 462.79 g/mol, XLogP of 1.73, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[2,2,2-trichloro-1-[[(Z)-(2-cyclopropyltetrazolidin-5-ylidene)carbamothioyl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 135503498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).