3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid

C18H16Cl3N3O4S — CID 2268701

IUPAC3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid
SMILESO=C(N[C@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIInChI=1S/C18H16Cl3N3O4S/c19-18(20,21)15(24-17(27)28-10-11-5-2-1-3-6-11)23-16(29)22-13-8-4-7-12(9-13)14(25)26/h1-9,15H,10H2,(H,24,27)(H,25,26)(H2,22,23,29)/t15-/m0/s1
InChIKeyAXIUWEFVSZJIOG-HNNXBMFYSA-N
MW476.77 g/mol
LogP4.29
Rot. Bonds6

About 3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid

3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid (PubChem CID 2268701) has the molecular formula C18H16Cl3N3O4S and a molecular weight of 476.77 g/mol. Its IUPAC name is 3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid
PubChem CID2268701
Molecular FormulaC18H16Cl3N3O4S
Molecular Weight476.77 g/mol
Exact Mass474.99
IUPAC Name3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid
SMILESO=C(N[C@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIInChI=1S/C18H16Cl3N3O4S/c19-18(20,21)15(24-17(27)28-10-11-5-2-1-3-6-11)23-16(29)22-13-8-4-7-12(9-13)14(25)26/h1-9,15H,10H2,(H,24,27)(H,25,26)(H2,22,23,29)/t15-/m0/s1
InChIKeyAXIUWEFVSZJIOG-HNNXBMFYSA-N
XLogP4.29
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.77
LogP ≤ 54.29
H-Bond Donors ≤ 54
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
benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268685
3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2260023
3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid
CID 134099289
3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 44721806
benzyl N-[(1R)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 92846725
3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3507549
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
CID 1101114
3-[[(2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 100966642
methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate
CID 2301603
methyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate
CID 2308955
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid?
The IUPAC name of 3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid (CID 2268701) is 3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid is O=C(N[C@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl)OCc1ccccc1.
What is the InChIKey of 3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid?
The InChIKey is AXIUWEFVSZJIOG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16Cl3N3O4S/c19-18(20,21)15(24-17(27)28-10-11-5-2-1-3-6-11)23-16(29)22-13-8-4-7-12(9-13)14(25)26/h1-9,15H,10H2,(H,24,27)(H,25,26)(H2,22,23,29)/t15-/m0/s1.
What are the key properties of 3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid?
3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid has a molecular weight of 476.77 g/mol, XLogP of 4.29, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 2268701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).