benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate

C19H20Cl3N3O3S — CID 2268685

IUPACbenzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
SMILESCCOc1ccc(NC(=S)N[C@@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H20Cl3N3O3S/c1-2-27-15-10-8-14(9-11-15)23-17(29)24-16(19(20,21)22)25-18(26)28-12-13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3,(H,25,26)(H2,23,24,29)/t16-/m0/s1
InChIKeyWIGMUVMOIDXYNC-INIZCTEOSA-N
MW476.81 g/mol
LogP4.99
Rot. Bonds7

About benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate

benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate (PubChem CID 2268685) has the molecular formula C19H20Cl3N3O3S and a molecular weight of 476.81 g/mol. Its IUPAC name is benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
PubChem CID2268685
Molecular FormulaC19H20Cl3N3O3S
Molecular Weight476.81 g/mol
Exact Mass475.03
IUPAC Namebenzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
SMILESCCOc1ccc(NC(=S)N[C@@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H20Cl3N3O3S/c1-2-27-15-10-8-14(9-11-15)23-17(29)24-16(19(20,21)22)25-18(26)28-12-13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3,(H,25,26)(H2,23,24,29)/t16-/m0/s1
InChIKeyWIGMUVMOIDXYNC-INIZCTEOSA-N
XLogP4.99
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.81
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

benzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2831119
ethyl N-[(1S)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268669
2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3626898
3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid
CID 2268701
ethyl N-[(1S)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2268733
1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea
CID 2887248
ethyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 3269554
benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 5025804
4-fluoro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2898177
3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 4551667
3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 30075808
butyl 4-[[2,2,2-trichloro-1-(ethoxycarbonylamino)ethyl]carbamothioylamino]benzoate
CID 2887330

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate?
The IUPAC name of benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate (CID 2268685) is benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate?
The canonical SMILES for benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate is CCOc1ccc(NC(=S)N[C@@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate?
The InChIKey is WIGMUVMOIDXYNC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20Cl3N3O3S/c1-2-27-15-10-8-14(9-11-15)23-17(29)24-16(19(20,21)22)25-18(26)28-12-13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3,(H,25,26)(H2,23,24,29)/t16-/m0/s1.
What are the key properties of benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate?
benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate has a molecular weight of 476.81 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 2268685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).