1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea

C14H19Cl3N4O2S — CID 2887248

IUPAC1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea
SMILESCCOc1ccc(NC(=S)NC(NC(=O)N(C)C)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C14H19Cl3N4O2S/c1-4-23-10-7-5-9(6-8-10)18-12(24)19-11(14(15,16)17)20-13(22)21(2)3/h5-8,11H,4H2,1-3H3,(H,20,22)(H2,18,19,24)
InChIKeyMFIMQMWOEDJOBC-UHFFFAOYSA-N
MW413.76 g/mol
LogP3.34
Rot. Bonds5

About 1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea

1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea (PubChem CID 2887248) has the molecular formula C14H19Cl3N4O2S and a molecular weight of 413.76 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea
PubChem CID2887248
Molecular FormulaC14H19Cl3N4O2S
Molecular Weight413.76 g/mol
Exact Mass412.03
IUPAC Name1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea
SMILESCCOc1ccc(NC(=S)NC(NC(=O)N(C)C)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C14H19Cl3N4O2S/c1-4-23-10-7-5-9(6-8-10)18-12(24)19-11(14(15,16)17)20-13(22)21(2)3/h5-8,11H,4H2,1-3H3,(H,20,22)(H2,18,19,24)
InChIKeyMFIMQMWOEDJOBC-UHFFFAOYSA-N
XLogP3.34
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.76
LogP ≤ 53.34
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3626898
ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268669
4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2898177
benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268685
3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 4551667
N-[4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]phenyl]acetamide
CID 35580352
3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 30075808
2-(4-methoxyphenoxy)-N-[(1S)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 51681752
ethyl N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 5258722
3-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-1,1-diethylurea
CID 35580447
4-[[(1R)-2,2,2-trichloro-1-(diethylcarbamoylamino)ethyl]carbamothioylamino]benzoic acid
CID 35580485
ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2268733

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea (CID 2887248) is 1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea is CCOc1ccc(NC(=S)NC(NC(=O)N(C)C)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea?
The InChIKey is MFIMQMWOEDJOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl3N4O2S/c1-4-23-10-7-5-9(6-8-10)18-12(24)19-11(14(15,16)17)20-13(22)21(2)3/h5-8,11H,4H2,1-3H3,(H,20,22)(H2,18,19,24).
What are the key properties of 1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea?
1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea has a molecular weight of 413.76 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea is sourced from PubChem (CID 2887248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).