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

C16H22Cl3N3O2S2 — CID 54591738

IUPAC(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(3-propan-2-yloxypropylcarbamothioylamino)ethyl]prop-2-enamide
SMILESCC(C)OCCCNC(=S)NC(NC(=O)/C=C/c1cccs1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H22Cl3N3O2S2/c1-11(2)24-9-4-8-20-15(25)22-14(16(17,18)19)21-13(23)7-6-12-5-3-10-26-12/h3,5-7,10-11,14H,4,8-9H2,1-2H3,(H,21,23)(H2,20,22,25)/b7-6+
InChIKeyYPLKEMOFAGQILT-VOTSOKGWSA-N
MW458.86 g/mol
LogP3.85
Rot. Bonds9

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

(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(3-propan-2-yloxypropylcarbamothioylamino)ethyl]prop-2-enamide (PubChem CID 54591738) has the molecular formula C16H22Cl3N3O2S2 and a molecular weight of 458.86 g/mol. Its IUPAC name is (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(3-propan-2-yloxypropylcarbamothioylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(3-propan-2-yloxypropylcarbamothioylamino)ethyl]prop-2-enamide
PubChem CID54591738
Molecular FormulaC16H22Cl3N3O2S2
Molecular Weight458.86 g/mol
Exact Mass457.02
IUPAC Name(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(3-propan-2-yloxypropylcarbamothioylamino)ethyl]prop-2-enamide
SMILESCC(C)OCCCNC(=S)NC(NC(=O)/C=C/c1cccs1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H22Cl3N3O2S2/c1-11(2)24-9-4-8-20-15(25)22-14(16(17,18)19)21-13(23)7-6-12-5-3-10-26-12/h3,5-7,10-11,14H,4,8-9H2,1-2H3,(H,21,23)(H2,20,22,25)/b7-6+
InChIKeyYPLKEMOFAGQILT-VOTSOKGWSA-N
XLogP3.85
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-propan-2-yloxypropylcarbamothioylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(3-propan-2-yloxypropylcarbamothioylamino)ethyl]prop-2-enamide (CID 54591738) is (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(3-propan-2-yloxypropylcarbamothioylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(3-propan-2-yloxypropylcarbamothioylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(3-propan-2-yloxypropylcarbamothioylamino)ethyl]prop-2-enamide is CC(C)OCCCNC(=S)NC(NC(=O)/C=C/c1cccs1)C(Cl)(Cl)Cl.
What is the InChIKey of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(3-propan-2-yloxypropylcarbamothioylamino)ethyl]prop-2-enamide?
The InChIKey is YPLKEMOFAGQILT-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H22Cl3N3O2S2/c1-11(2)24-9-4-8-20-15(25)22-14(16(17,18)19)21-13(23)7-6-12-5-3-10-26-12/h3,5-7,10-11,14H,4,8-9H2,1-2H3,(H,21,23)(H2,20,22,25)/b7-6+.
What are the key properties of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(3-propan-2-yloxypropylcarbamothioylamino)ethyl]prop-2-enamide?
(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(3-propan-2-yloxypropylcarbamothioylamino)ethyl]prop-2-enamide has a molecular weight of 458.86 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(3-propan-2-yloxypropylcarbamothioylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 54591738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).