N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide

C13H14Cl3N3O2S — CID 5063371

IUPACN-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide
SMILESC=CC(=O)NC(NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl
InChIInChI=1S/C13H14Cl3N3O2S/c1-3-10(20)18-11(13(14,15)16)19-12(22)17-8-6-4-5-7-9(8)21-2/h3-7,11H,1H2,2H3,(H,18,20)(H2,17,19,22)
InChIKeyGLQGTXVETZXEKV-UHFFFAOYSA-N
MW382.70 g/mol
LogP2.98
Rot. Bonds5

About N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide

N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide (PubChem CID 5063371) has the molecular formula C13H14Cl3N3O2S and a molecular weight of 382.70 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide
PubChem CID5063371
Molecular FormulaC13H14Cl3N3O2S
Molecular Weight382.70 g/mol
Exact Mass380.99
IUPAC NameN-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide
SMILESC=CC(=O)NC(NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl
InChIInChI=1S/C13H14Cl3N3O2S/c1-3-10(20)18-11(13(14,15)16)19-12(22)17-8-6-4-5-7-9(8)21-2/h3-7,11H,1H2,2H3,(H,18,20)(H2,17,19,22)
InChIKeyGLQGTXVETZXEKV-UHFFFAOYSA-N
XLogP2.98
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.70
LogP ≤ 52.98
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

1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea
CID 7036833
N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 92640914
3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2887204
N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 51414748
2-methoxy-N-[2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 3745827
2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 1354114
2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 2831480
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 1380668
2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3735632
2-methoxy-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3465127
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380239
N-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 1070692

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide (CID 5063371) is N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide is C=CC(=O)NC(NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide?
The InChIKey is GLQGTXVETZXEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3N3O2S/c1-3-10(20)18-11(13(14,15)16)19-12(22)17-8-6-4-5-7-9(8)21-2/h3-7,11H,1H2,2H3,(H,18,20)(H2,17,19,22).
What are the key properties of N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide?
N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide has a molecular weight of 382.70 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide is sourced from PubChem (CID 5063371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).