2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid

C14H14N2O2S — CID 114653807

IUPAC2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid
SMILESNC(=S)c1cccn1Cc1ccccc1CC(=O)O
InChIInChI=1S/C14H14N2O2S/c15-14(19)12-6-3-7-16(12)9-11-5-2-1-4-10(11)8-13(17)18/h1-7H,8-9H2,(H2,15,19)(H,17,18)
InChIKeyRCMLBFAVOKEOHO-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.80
Rot. Bonds5

About 2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid

2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid (PubChem CID 114653807) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid
PubChem CID114653807
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid
SMILESNC(=S)c1cccn1Cc1ccccc1CC(=O)O
InChIInChI=1S/C14H14N2O2S/c15-14(19)12-6-3-7-16(12)9-11-5-2-1-4-10(11)8-13(17)18/h1-7H,8-9H2,(H2,15,19)(H,17,18)
InChIKeyRCMLBFAVOKEOHO-UHFFFAOYSA-N
XLogP1.80
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,3-difluorophenyl)methyl]pyrrole-2-carbothioamide
CID 114653749
1-[(4-bromophenyl)methyl]pyrrole-2-carbothioamide
CID 114654124
1-[(4-bromo-2-fluorophenyl)methyl]pyrrole-2-carbothioamide
CID 114653640
1-[1-[[2-(chloromethyl)phenyl]methyl]pyrrol-2-yl]ethanone
CID 14612751
1-(naphthalen-1-ylmethyl)pyrrole-2-carboxylic acid
CID 62370147
1-(thiophen-2-ylmethyl)pyrrole-2-carbothioamide
CID 114653630
1-(thiophen-3-ylmethyl)pyrrole-2-carbothioamide
CID 114654220
2-[2-(2-amino-2-oxoethyl)phenyl]acetic acid
CID 91115166
2-(2-carbamothioylpyrrol-1-yl)-N-ethylacetamide
CID 114653909
1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide
CID 114654140
CID 172781038
CID 172781038
CID 172781001
CID 172781001

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid (CID 114653807) is 2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid is NC(=S)c1cccn1Cc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid?
The InChIKey is RCMLBFAVOKEOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c15-14(19)12-6-3-7-16(12)9-11-5-2-1-4-10(11)8-13(17)18/h1-7H,8-9H2,(H2,15,19)(H,17,18).
What are the key properties of 2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid?
2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid has a molecular weight of 274.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 114653807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).