2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioylamino]-3-phenylpropanoic acid

C15H17N3O2S2 — CID 19704066

IUPAC2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioylamino]-3-phenylpropanoic acid
SMILESCc1nc(NC(=S)NC(Cc2ccccc2)C(=O)O)sc1C
InChIInChI=1S/C15H17N3O2S2/c1-9-10(2)22-15(16-9)18-14(21)17-12(13(19)20)8-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeyGUODWXYGQSXYCV-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.74
Rot. Bonds5

About 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioylamino]-3-phenylpropanoic acid

2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioylamino]-3-phenylpropanoic acid (PubChem CID 19704066) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioylamino]-3-phenylpropanoic acid
PubChem CID19704066
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioylamino]-3-phenylpropanoic acid
SMILESCc1nc(NC(=S)NC(Cc2ccccc2)C(=O)O)sc1C
InChIInChI=1S/C15H17N3O2S2/c1-9-10(2)22-15(16-9)18-14(21)17-12(13(19)20)8-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeyGUODWXYGQSXYCV-UHFFFAOYSA-N
XLogP2.74
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.74
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

N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 733834
2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-3-phenylpropanoic acid
CID 120512144
(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid
CID 104873963
(2R)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid
CID 104902316
(2S)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid
CID 104874325
(2R)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid
CID 104902527
2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanoic acid
CID 104571505
2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid
CID 74594694
(2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid
CID 10824922
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43170130
methyl 2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 95059519
2-(3-methylbutanethioylamino)-3-phenylpropanoic acid
CID 11459778

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioylamino]-3-phenylpropanoic acid (CID 19704066) is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioylamino]-3-phenylpropanoic acid is Cc1nc(NC(=S)NC(Cc2ccccc2)C(=O)O)sc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioylamino]-3-phenylpropanoic acid?
The InChIKey is GUODWXYGQSXYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-9-10(2)22-15(16-9)18-14(21)17-12(13(19)20)8-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3,(H,19,20)(H2,16,17,18,21).
What are the key properties of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioylamino]-3-phenylpropanoic acid?
2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioylamino]-3-phenylpropanoic acid has a molecular weight of 335.45 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 19704066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).