1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide

C12H11FN2S — CID 114654140

IUPAC1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide
SMILESNC(=S)c1cccn1Cc1cccc(F)c1
InChIInChI=1S/C12H11FN2S/c13-10-4-1-3-9(7-10)8-15-6-2-5-11(15)12(14)16/h1-7H,8H2,(H2,14,16)
InChIKeyUSBXTOVBFDHODN-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.31
Rot. Bonds3

About 1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide

1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide (PubChem CID 114654140) has the molecular formula C12H11FN2S and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide
PubChem CID114654140
Molecular FormulaC12H11FN2S
Molecular Weight234.30 g/mol
Exact Mass234.06
IUPAC Name1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide
SMILESNC(=S)c1cccn1Cc1cccc(F)c1
InChIInChI=1S/C12H11FN2S/c13-10-4-1-3-9(7-10)8-15-6-2-5-11(15)12(14)16/h1-7H,8H2,(H2,14,16)
InChIKeyUSBXTOVBFDHODN-UHFFFAOYSA-N
XLogP2.31
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide 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-[(3-fluorophenyl)methyl]indole-4-carbothioamide
CID 107919343
1-[(4-bromophenyl)methyl]pyrrole-2-carbothioamide
CID 114654124
1-[(2,3-difluorophenyl)methyl]pyrrole-2-carbothioamide
CID 114653749
3-amino-1-[(3-fluorophenyl)methyl]pyridin-2-one
CID 62101796
1-[(4-bromo-2-fluorophenyl)methyl]pyrrole-2-carbothioamide
CID 114653640
1-(thiophen-2-ylmethyl)pyrrole-2-carbothioamide
CID 114653630
1-[(3-fluorophenyl)methyl]-2-oxopyridine-3-carbaldehyde
CID 96600000
1-[(3-fluorophenyl)methyl]-N'-hydroxyimidazole-2-carboximidamide
CID 136954290
4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide
CID 82178648
2-[2-[(2-carbamothioylpyrrol-1-yl)methyl]phenyl]acetic acid
CID 114653807
1-[(3-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073345
[1-[(3-fluorophenyl)methyl]imidazol-2-yl]methanamine
CID 62223886

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide (CID 114654140) is 1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide is NC(=S)c1cccn1Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide?
The InChIKey is USBXTOVBFDHODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2S/c13-10-4-1-3-9(7-10)8-15-6-2-5-11(15)12(14)16/h1-7H,8H2,(H2,14,16).
What are the key properties of 1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide?
1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide has a molecular weight of 234.30 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide is sourced from PubChem (CID 114654140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).