(3R)-3-(2,4-dichlorophenyl)-3-[(4-methyl-2-pyridinyl)carbamothioylamino]propanoic acid

C16H15Cl2N3O2S — CID 100571623

IUPAC(3R)-3-(2,4-dichlorophenyl)-3-[(4-methyl-2-pyridinyl)carbamothioylamino]propanoic acid
SMILESCc1ccnc(NC(=S)N[C@H](CC(=O)O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H15Cl2N3O2S/c1-9-4-5-19-14(6-9)21-16(24)20-13(8-15(22)23)11-3-2-10(17)7-12(11)18/h2-7,13H,8H2,1H3,(H,22,23)(H2,19,20,21,24)/t13-/m1/s1
InChIKeySNFXVWHRZMKIOX-CYBMUJFWSA-N
MW384.29 g/mol
LogP4.20
Rot. Bonds5

About (3R)-3-(2,4-dichlorophenyl)-3-[(4-methyl-2-pyridinyl)carbamothioylamino]propanoic acid

(3R)-3-(2,4-dichlorophenyl)-3-[(4-methyl-2-pyridinyl)carbamothioylamino]propanoic acid (PubChem CID 100571623) has the molecular formula C16H15Cl2N3O2S and a molecular weight of 384.29 g/mol. Its IUPAC name is (3R)-3-(2,4-dichlorophenyl)-3-[(4-methyl-2-pyridinyl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(2,4-dichlorophenyl)-3-[(4-methyl-2-pyridinyl)carbamothioylamino]propanoic acid
PubChem CID100571623
Molecular FormulaC16H15Cl2N3O2S
Molecular Weight384.29 g/mol
Exact Mass383.03
IUPAC Name(3R)-3-(2,4-dichlorophenyl)-3-[(4-methyl-2-pyridinyl)carbamothioylamino]propanoic acid
SMILESCc1ccnc(NC(=S)N[C@H](CC(=O)O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H15Cl2N3O2S/c1-9-4-5-19-14(6-9)21-16(24)20-13(8-15(22)23)11-3-2-10(17)7-12(11)18/h2-7,13H,8H2,1H3,(H,22,23)(H2,19,20,21,24)/t13-/m1/s1
InChIKeySNFXVWHRZMKIOX-CYBMUJFWSA-N
XLogP4.20
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid
CID 100569069
(3R)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid
CID 100569059
N-(2,4-dichlorophenyl)-N'-(4-methyl-2-pyridinyl)oxamide
CID 108502942
1-(5-chloro-2-methylphenyl)-3-(4-methyl-2-pyridinyl)thiourea
CID 19686024
1-butan-2-yl-3-(4-methyl-2-pyridinyl)thiourea
CID 127064169
3-chloro-N-[(4-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 881307
1-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea
CID 100750928
1-amino-3-(4-methyl-2-pyridinyl)thiourea
CID 55279966
1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 133215686
3-(2-chlorophenyl)-3-[[2-(2,2-dimethylpropanoylamino)pyridine-4-carbonyl]amino]propanoic acid
CID 142770067
(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid
CID 71239914
2,4-dichloro-N-[2-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]benzamide
CID 1339954

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,4-dichlorophenyl)-3-[(4-methyl-2-pyridinyl)carbamothioylamino]propanoic acid?
The IUPAC name of (3R)-3-(2,4-dichlorophenyl)-3-[(4-methyl-2-pyridinyl)carbamothioylamino]propanoic acid (CID 100571623) is (3R)-3-(2,4-dichlorophenyl)-3-[(4-methyl-2-pyridinyl)carbamothioylamino]propanoic acid.
What is the SMILES notation for (3R)-3-(2,4-dichlorophenyl)-3-[(4-methyl-2-pyridinyl)carbamothioylamino]propanoic acid?
The canonical SMILES for (3R)-3-(2,4-dichlorophenyl)-3-[(4-methyl-2-pyridinyl)carbamothioylamino]propanoic acid is Cc1ccnc(NC(=S)N[C@H](CC(=O)O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of (3R)-3-(2,4-dichlorophenyl)-3-[(4-methyl-2-pyridinyl)carbamothioylamino]propanoic acid?
The InChIKey is SNFXVWHRZMKIOX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15Cl2N3O2S/c1-9-4-5-19-14(6-9)21-16(24)20-13(8-15(22)23)11-3-2-10(17)7-12(11)18/h2-7,13H,8H2,1H3,(H,22,23)(H2,19,20,21,24)/t13-/m1/s1.
What are the key properties of (3R)-3-(2,4-dichlorophenyl)-3-[(4-methyl-2-pyridinyl)carbamothioylamino]propanoic acid?
(3R)-3-(2,4-dichlorophenyl)-3-[(4-methyl-2-pyridinyl)carbamothioylamino]propanoic acid has a molecular weight of 384.29 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,4-dichlorophenyl)-3-[(4-methyl-2-pyridinyl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 100571623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).