(3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid

C16H15ClN2O2S — CID 100572602

IUPAC(3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=S)Nc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C16H15ClN2O2S/c17-12-6-4-5-11(9-12)14(10-15(20)21)19-16(22)18-13-7-2-1-3-8-13/h1-9,14H,10H2,(H,20,21)(H2,18,19,22)/t14-/m0/s1
InChIKeyMFNYGLBBHHIZHT-AWEZNQCLSA-N
MW334.83 g/mol
LogP3.84
Rot. Bonds5

About (3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid

(3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid (PubChem CID 100572602) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is (3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid
PubChem CID100572602
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Name(3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=S)Nc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C16H15ClN2O2S/c17-12-6-4-5-11(9-12)14(10-15(20)21)19-16(22)18-13-7-2-1-3-8-13/h1-9,14H,10H2,(H,20,21)(H2,18,19,22)/t14-/m0/s1
InChIKeyMFNYGLBBHHIZHT-AWEZNQCLSA-N
XLogP3.84
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 133203238
(3S)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid
CID 100572027
(3R)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid
CID 100572032
3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid
CID 133203574
(3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 100569200
3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid
CID 112509587
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea
CID 972409
2-[1-(3-chlorophenyl)propylamino]-N-phenylacetamide
CID 112841756
N-[1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]acetamide
CID 86045214
3-(3-chlorophenyl)butanoic acid
CID 71683749
1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea
CID 92679253
[1-(3-chlorophenyl)-3-hydroxypropyl]carbamic acid
CID 71254796

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid?
The IUPAC name of (3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid (CID 100572602) is (3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid.
What is the SMILES notation for (3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid?
The canonical SMILES for (3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid is O=C(O)C[C@H](NC(=S)Nc1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of (3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid?
The InChIKey is MFNYGLBBHHIZHT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c17-12-6-4-5-11(9-12)14(10-15(20)21)19-16(22)18-13-7-2-1-3-8-13/h1-9,14H,10H2,(H,20,21)(H2,18,19,22)/t14-/m0/s1.
What are the key properties of (3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid?
(3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid has a molecular weight of 334.83 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid is sourced from PubChem (CID 100572602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).