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

C17H15Cl3N4O4S — CID 92846725

IUPACbenzyl N-[(1R)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]carbamate
SMILESO=C(N[C@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)OCc1ccccc1
InChIInChI=1S/C17H15Cl3N4O4S/c18-17(19,20)14(23-16(25)28-10-11-6-2-1-3-7-11)22-15(29)21-12-8-4-5-9-13(12)24(26)27/h1-9,14H,10H2,(H,23,25)(H2,21,22,29)/t14-/m0/s1
InChIKeyVSFQHELSQIDGPY-AWEZNQCLSA-N
MW477.76 g/mol
LogP4.50
Rot. Bonds6

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

benzyl N-[(1R)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]carbamate (PubChem CID 92846725) has the molecular formula C17H15Cl3N4O4S and a molecular weight of 477.76 g/mol. Its IUPAC name is benzyl N-[(1R)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]carbamate
PubChem CID92846725
Molecular FormulaC17H15Cl3N4O4S
Molecular Weight477.76 g/mol
Exact Mass475.99
IUPAC Namebenzyl N-[(1R)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]carbamate
SMILESO=C(N[C@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)OCc1ccccc1
InChIInChI=1S/C17H15Cl3N4O4S/c18-17(19,20)14(23-16(25)28-10-11-6-2-1-3-7-11)22-15(29)21-12-8-4-5-9-13(12)24(26)27/h1-9,14H,10H2,(H,23,25)(H2,21,22,29)/t14-/m0/s1
InChIKeyVSFQHELSQIDGPY-AWEZNQCLSA-N
XLogP4.50
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.76
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 40507717
benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 67654801
benzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2831119
3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid
CID 2268701
benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268685
(3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481064
2-nitro-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380047
ethyl N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]carbamate
CID 18839259
ethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 18839537
2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 90094149
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
CID 2887197
tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
CID 22727484

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]carbamate?
The IUPAC name of benzyl N-[(1R)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]carbamate (CID 92846725) is benzyl N-[(1R)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]carbamate?
The canonical SMILES for benzyl N-[(1R)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]carbamate is O=C(N[C@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]carbamate?
The InChIKey is VSFQHELSQIDGPY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15Cl3N4O4S/c18-17(19,20)14(23-16(25)28-10-11-6-2-1-3-7-11)22-15(29)21-12-8-4-5-9-13(12)24(26)27/h1-9,14H,10H2,(H,23,25)(H2,21,22,29)/t14-/m0/s1.
What are the key properties of benzyl N-[(1R)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]carbamate?
benzyl N-[(1R)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]carbamate has a molecular weight of 477.76 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 92846725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).