4-[(2-amino-5-chlorophenyl)carbamothioylamino]piperidine-1-carboxylic acid

C13H17ClN4O2S — CID 88752482

IUPAC4-[(2-amino-5-chlorophenyl)carbamothioylamino]piperidine-1-carboxylic acid
SMILESNc1ccc(Cl)cc1NC(=S)NC1CCN(C(=O)O)CC1
InChIInChI=1S/C13H17ClN4O2S/c14-8-1-2-10(15)11(7-8)17-12(21)16-9-3-5-18(6-4-9)13(19)20/h1-2,7,9H,3-6,15H2,(H,19,20)(H2,16,17,21)
InChIKeyBFHDESXKUCXZRR-UHFFFAOYSA-N
MW328.83 g/mol
LogP2.35
Rot. Bonds2

About 4-[(2-amino-5-chlorophenyl)carbamothioylamino]piperidine-1-carboxylic acid

4-[(2-amino-5-chlorophenyl)carbamothioylamino]piperidine-1-carboxylic acid (PubChem CID 88752482) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.83 g/mol. Its IUPAC name is 4-[(2-amino-5-chlorophenyl)carbamothioylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-amino-5-chlorophenyl)carbamothioylamino]piperidine-1-carboxylic acid
PubChem CID88752482
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC Name4-[(2-amino-5-chlorophenyl)carbamothioylamino]piperidine-1-carboxylic acid
SMILESNc1ccc(Cl)cc1NC(=S)NC1CCN(C(=O)O)CC1
InChIInChI=1S/C13H17ClN4O2S/c14-8-1-2-10(15)11(7-8)17-12(21)16-9-3-5-18(6-4-9)13(19)20/h1-2,7,9H,3-6,15H2,(H,19,20)(H2,16,17,21)
InChIKeyBFHDESXKUCXZRR-UHFFFAOYSA-N
XLogP2.35
TPSA90.62 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-amino-3-pyridinyl)carbamothioylamino]piperidine-1-carboxylic acid
CID 88753374
1-(1-benzoylpiperidin-4-yl)-3-(2,4-dichlorophenyl)thiourea
CID 92519812
N-(2-amino-5-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 79152139
1-(1-benzylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)thiourea
CID 17264882
ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
CID 3869393
4-chloro-2-(cyclopropylcarbamoylamino)benzoic acid
CID 61187742
1-(2-carbamothioyl-5-chlorophenyl)-3-cyclopropylurea
CID 64920032
1-(2,4-dichlorophenyl)-3-(4-hydroxycyclohexyl)thiourea
CID 27024560
1-(2-amino-4-chlorophenyl)-3-cyclohexylurea
CID 16771427
1-[(3R)-1-acetylpyrrolidin-3-yl]-3-(4-chloro-2-pyrrol-1-ylphenyl)urea
CID 97092982
N-(2-amino-5-chlorophenyl)-2-(2-ethylpyrrolidin-1-yl)acetamide
CID 54882932
N-(2-amino-5-chlorophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]propanamide
CID 43246069

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-chlorophenyl)carbamothioylamino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(2-amino-5-chlorophenyl)carbamothioylamino]piperidine-1-carboxylic acid (CID 88752482) is 4-[(2-amino-5-chlorophenyl)carbamothioylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(2-amino-5-chlorophenyl)carbamothioylamino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(2-amino-5-chlorophenyl)carbamothioylamino]piperidine-1-carboxylic acid is Nc1ccc(Cl)cc1NC(=S)NC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(2-amino-5-chlorophenyl)carbamothioylamino]piperidine-1-carboxylic acid?
The InChIKey is BFHDESXKUCXZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2S/c14-8-1-2-10(15)11(7-8)17-12(21)16-9-3-5-18(6-4-9)13(19)20/h1-2,7,9H,3-6,15H2,(H,19,20)(H2,16,17,21).
What are the key properties of 4-[(2-amino-5-chlorophenyl)carbamothioylamino]piperidine-1-carboxylic acid?
4-[(2-amino-5-chlorophenyl)carbamothioylamino]piperidine-1-carboxylic acid has a molecular weight of 328.83 g/mol, XLogP of 2.35, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-chlorophenyl)carbamothioylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 88752482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).