(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cyclohexylcarbamothioylamino)ethyl]prop-2-enamide

C16H20Cl3N3OS2 — CID 54591666

IUPAC(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cyclohexylcarbamothioylamino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC(NC(=S)NC1CCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H20Cl3N3OS2/c17-16(18,19)14(21-13(23)9-8-12-7-4-10-25-12)22-15(24)20-11-5-2-1-3-6-11/h4,7-11,14H,1-3,5-6H2,(H,21,23)(H2,20,22,24)/b9-8+
InChIKeyRPBBMPFZBAANOO-CMDGGOBGSA-N
MW440.85 g/mol
LogP4.37
Rot. Bonds5

About (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cyclohexylcarbamothioylamino)ethyl]prop-2-enamide

(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cyclohexylcarbamothioylamino)ethyl]prop-2-enamide (PubChem CID 54591666) has the molecular formula C16H20Cl3N3OS2 and a molecular weight of 440.85 g/mol. Its IUPAC name is (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cyclohexylcarbamothioylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cyclohexylcarbamothioylamino)ethyl]prop-2-enamide
PubChem CID54591666
Molecular FormulaC16H20Cl3N3OS2
Molecular Weight440.85 g/mol
Exact Mass439.01
IUPAC Name(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cyclohexylcarbamothioylamino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC(NC(=S)NC1CCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H20Cl3N3OS2/c17-16(18,19)14(21-13(23)9-8-12-7-4-10-25-12)22-15(24)20-11-5-2-1-3-6-11/h4,7-11,14H,1-3,5-6H2,(H,21,23)(H2,20,22,24)/b9-8+
InChIKeyRPBBMPFZBAANOO-CMDGGOBGSA-N
XLogP4.37
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.85
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cyclohexylcarbamothioylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cyclohexylcarbamothioylamino)ethyl]prop-2-enamide (CID 54591666) is (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cyclohexylcarbamothioylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cyclohexylcarbamothioylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cyclohexylcarbamothioylamino)ethyl]prop-2-enamide is O=C(/C=C/c1cccs1)NC(NC(=S)NC1CCCCC1)C(Cl)(Cl)Cl.
What is the InChIKey of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cyclohexylcarbamothioylamino)ethyl]prop-2-enamide?
The InChIKey is RPBBMPFZBAANOO-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H20Cl3N3OS2/c17-16(18,19)14(21-13(23)9-8-12-7-4-10-25-12)22-15(24)20-11-5-2-1-3-6-11/h4,7-11,14H,1-3,5-6H2,(H,21,23)(H2,20,22,24)/b9-8+.
What are the key properties of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cyclohexylcarbamothioylamino)ethyl]prop-2-enamide?
(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cyclohexylcarbamothioylamino)ethyl]prop-2-enamide has a molecular weight of 440.85 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cyclohexylcarbamothioylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 54591666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).