2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid

C13H18N2O2S2 — CID 773746

IUPAC2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid
SMILESO=C(O)CNC(=S)N(Cc1cccs1)C1CCCC1
InChIInChI=1S/C13H18N2O2S2/c16-12(17)8-14-13(18)15(10-4-1-2-5-10)9-11-6-3-7-19-11/h3,6-7,10H,1-2,4-5,8-9H2,(H,14,18)(H,16,17)
InChIKeyHLORTXJRSBKZBZ-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.45
Rot. Bonds5

About 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid

2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid (PubChem CID 773746) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid
PubChem CID773746
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid
SMILESO=C(O)CNC(=S)N(Cc1cccs1)C1CCCC1
InChIInChI=1S/C13H18N2O2S2/c16-12(17)8-14-13(18)15(10-4-1-2-5-10)9-11-6-3-7-19-11/h3,6-7,10H,1-2,4-5,8-9H2,(H,14,18)(H,16,17)
InChIKeyHLORTXJRSBKZBZ-UHFFFAOYSA-N
XLogP2.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

({[Benzyl(thien-2-ylmethyl)amino]-carbonothioyl}amino)acetic acid
CID 776647
2-Thien-2-ylthiazolidine-4-carboxylic acid
CID 98151
ethyl N-{[cyclohexyl(thien-2-ylmethyl)amino]carbonothioyl}glycinate
CID 5207529
N-[(thiophen-2-ylmethyl)carbamoyl]-L-alanine
CID 5389745
Ethyl 2-({[3-(pyrrolidin-1-YL)propyl][(thiophen-2-YL)methyl]carbamothioyl}amino)acetate
CID 16193542
ethyl N-{[cyclopentyl(thien-2-ylmethyl)amino]carbonothioyl}glycinate
CID 3291314
Ethyl 2-({[3-(azepan-1-YL)propyl][(thiophen-2-YL)methyl]carbamothioyl}amino)acetate
CID 16193559
Ethyl 2-({[3-(piperidin-1-YL)propyl][(thiophen-2-YL)methyl]carbamothioyl}amino)acetate
CID 16193588
N-[(thiophen-2-ylmethyl)carbamoyl]-L-methionine
CID 664979
(2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid
CID 686595
N-{[cyclohexyl(thien-2-ylmethyl)amino]carbonothioyl}glycine
CID 4642110
Thenylalanine
CID 51690905

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid?
The IUPAC name of 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid (CID 773746) is 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid.
What is the SMILES notation for 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid?
The canonical SMILES for 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid is O=C(O)CNC(=S)N(Cc1cccs1)C1CCCC1.
What is the InChIKey of 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid?
The InChIKey is HLORTXJRSBKZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c16-12(17)8-14-13(18)15(10-4-1-2-5-10)9-11-6-3-7-19-11/h3,6-7,10H,1-2,4-5,8-9H2,(H,14,18)(H,16,17).
What are the key properties of 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid?
2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid has a molecular weight of 298.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid is sourced from PubChem (CID 773746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).