2-[[(2R)-1-[(4-chlorophenyl)carbamothioyloxy]propan-2-yl]carbamoyl]benzoic acid

C18H17ClN2O4S — CID 42604248

IUPAC2-[[(2R)-1-[(4-chlorophenyl)carbamothioyloxy]propan-2-yl]carbamoyl]benzoic acid
SMILESC[C@H](COC(=S)Nc1ccc(Cl)cc1)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C18H17ClN2O4S/c1-11(10-25-18(26)21-13-8-6-12(19)7-9-13)20-16(22)14-4-2-3-5-15(14)17(23)24/h2-9,11H,10H2,1H3,(H,20,22)(H,21,26)(H,23,24)/t11-/m1/s1
InChIKeyXXEVAOCHQSJEMV-LLVKDONJSA-N
MW392.86 g/mol
LogP3.57
Rot. Bonds6

About 2-[[(2R)-1-[(4-chlorophenyl)carbamothioyloxy]propan-2-yl]carbamoyl]benzoic acid

2-[[(2R)-1-[(4-chlorophenyl)carbamothioyloxy]propan-2-yl]carbamoyl]benzoic acid (PubChem CID 42604248) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is 2-[[(2R)-1-[(4-chlorophenyl)carbamothioyloxy]propan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2R)-1-[(4-chlorophenyl)carbamothioyloxy]propan-2-yl]carbamoyl]benzoic acid
PubChem CID42604248
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Name2-[[(2R)-1-[(4-chlorophenyl)carbamothioyloxy]propan-2-yl]carbamoyl]benzoic acid
SMILESC[C@H](COC(=S)Nc1ccc(Cl)cc1)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C18H17ClN2O4S/c1-11(10-25-18(26)21-13-8-6-12(19)7-9-13)20-16(22)14-4-2-3-5-15(14)17(23)24/h2-9,11H,10H2,1H3,(H,20,22)(H,21,26)(H,23,24)/t11-/m1/s1
InChIKeyXXEVAOCHQSJEMV-LLVKDONJSA-N
XLogP3.57
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]benzoic acid
CID 93366028
O-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-chlorophenyl)carbamothioate
CID 42604119
2-[2-(phenylcarbamothioyloxy)ethylcarbamoyl]benzoic acid
CID 5278696
2-[1-(4-chlorophenyl)ethylcarbamoyl]benzoic acid
CID 43399735
2-(4-methylpentan-2-ylcarbamoyl)benzoic acid
CID 43529160
1,4-dichlorobenzene;phthalic acid
CID 146444395
1-(4-chlorophenyl)-3-[(2S)-4-methoxybutan-2-yl]urea
CID 124872443
propyl 2-[(4-chlorophenyl)carbamoyl]benzoate
CID 71387076
1-N-[4-(aminomethyl)phenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 67175982
N-[4-(butan-2-ylcarbamoyl)phenyl]-2-chlorobenzamide
CID 17201202
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570790
1-N,2-N-bis[(2R)-1-hydroxypropan-2-yl]benzene-1,2-dicarboxamide
CID 786729

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[(4-chlorophenyl)carbamothioyloxy]propan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(2R)-1-[(4-chlorophenyl)carbamothioyloxy]propan-2-yl]carbamoyl]benzoic acid (CID 42604248) is 2-[[(2R)-1-[(4-chlorophenyl)carbamothioyloxy]propan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(2R)-1-[(4-chlorophenyl)carbamothioyloxy]propan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(2R)-1-[(4-chlorophenyl)carbamothioyloxy]propan-2-yl]carbamoyl]benzoic acid is C[C@H](COC(=S)Nc1ccc(Cl)cc1)NC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2R)-1-[(4-chlorophenyl)carbamothioyloxy]propan-2-yl]carbamoyl]benzoic acid?
The InChIKey is XXEVAOCHQSJEMV-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c1-11(10-25-18(26)21-13-8-6-12(19)7-9-13)20-16(22)14-4-2-3-5-15(14)17(23)24/h2-9,11H,10H2,1H3,(H,20,22)(H,21,26)(H,23,24)/t11-/m1/s1.
What are the key properties of 2-[[(2R)-1-[(4-chlorophenyl)carbamothioyloxy]propan-2-yl]carbamoyl]benzoic acid?
2-[[(2R)-1-[(4-chlorophenyl)carbamothioyloxy]propan-2-yl]carbamoyl]benzoic acid has a molecular weight of 392.86 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-[(4-chlorophenyl)carbamothioyloxy]propan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 42604248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).