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

C13H16Cl3N3OS2 — CID 54591667

IUPAC(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(propan-2-ylcarbamothioylamino)ethyl]prop-2-enamide
SMILESCC(C)NC(=S)NC(NC(=O)/C=C/c1cccs1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl3N3OS2/c1-8(2)17-12(21)19-11(13(14,15)16)18-10(20)6-5-9-4-3-7-22-9/h3-8,11H,1-2H3,(H,18,20)(H2,17,19,21)/b6-5+
InChIKeyQPYJRXCGYBDYTI-AATRIKPKSA-N
MW400.78 g/mol
LogP3.45
Rot. Bonds5

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

(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(propan-2-ylcarbamothioylamino)ethyl]prop-2-enamide (PubChem CID 54591667) has the molecular formula C13H16Cl3N3OS2 and a molecular weight of 400.78 g/mol. Its IUPAC name is (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(propan-2-ylcarbamothioylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(propan-2-ylcarbamothioylamino)ethyl]prop-2-enamide
PubChem CID54591667
Molecular FormulaC13H16Cl3N3OS2
Molecular Weight400.78 g/mol
Exact Mass398.98
IUPAC Name(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(propan-2-ylcarbamothioylamino)ethyl]prop-2-enamide
SMILESCC(C)NC(=S)NC(NC(=O)/C=C/c1cccs1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl3N3OS2/c1-8(2)17-12(21)19-11(13(14,15)16)18-10(20)6-5-9-4-3-7-22-9/h3-8,11H,1-2H3,(H,18,20)(H2,17,19,21)/b6-5+
InChIKeyQPYJRXCGYBDYTI-AATRIKPKSA-N
XLogP3.45
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.78
LogP ≤ 53.45
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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Related Compounds

N-[2,2,2-trichloro-1-(propan-2-ylamino)ethyl]thiophene-2-carboxamide
CID 3114609
(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cyclohexylcarbamothioylamino)ethyl]prop-2-enamide
CID 54591666
(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(3-propan-2-yloxypropylcarbamothioylamino)ethyl]prop-2-enamide
CID 54591738
(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cycloheptylcarbamothioylamino)ethyl]prop-2-enamide
CID 54591740
(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]prop-2-enamide
CID 54591741
(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-[(4-methylpiperazine-1-carbothioyl)amino]ethyl]prop-2-enamide
CID 54591742
3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cyclohexylcarbamothioylamino)ethyl]prop-2-enamide
CID 76156072
3-thiophen-2-yl-N-[2,2,2-trichloro-1-(propan-2-ylcarbamothioylamino)ethyl]prop-2-enamide
CID 76156073
3-thiophen-2-yl-N-[2,2,2-trichloro-1-(3-propan-2-yloxypropylcarbamothioylamino)ethyl]prop-2-enamide
CID 76156092
3-thiophen-2-yl-N-[2,2,2-trichloro-1-(cycloheptylcarbamothioylamino)ethyl]prop-2-enamide
CID 76156094
3-thiophen-2-yl-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]prop-2-enamide
CID 76156095
3-thiophen-2-yl-N-[2,2,2-trichloro-1-[(4-methylpiperazine-1-carbothioyl)amino]ethyl]prop-2-enamide
CID 76156096

Frequently Asked Questions

What is the IUPAC name of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(propan-2-ylcarbamothioylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(propan-2-ylcarbamothioylamino)ethyl]prop-2-enamide (CID 54591667) is (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(propan-2-ylcarbamothioylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(propan-2-ylcarbamothioylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(propan-2-ylcarbamothioylamino)ethyl]prop-2-enamide is CC(C)NC(=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-(propan-2-ylcarbamothioylamino)ethyl]prop-2-enamide?
The InChIKey is QPYJRXCGYBDYTI-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16Cl3N3OS2/c1-8(2)17-12(21)19-11(13(14,15)16)18-10(20)6-5-9-4-3-7-22-9/h3-8,11H,1-2H3,(H,18,20)(H2,17,19,21)/b6-5+.
What are the key properties of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(propan-2-ylcarbamothioylamino)ethyl]prop-2-enamide?
(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(propan-2-ylcarbamothioylamino)ethyl]prop-2-enamide has a molecular weight of 400.78 g/mol, XLogP of 3.45, 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-(propan-2-ylcarbamothioylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 54591667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).