4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

C18H18IN3OS — CID 4502371

IUPAC4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(I)cc1
InChIInChI=1S/C18H18IN3OS/c19-14-9-7-13(8-10-14)17(23)21-18(24)20-15-5-1-2-6-16(15)22-11-3-4-12-22/h1-2,5-10H,3-4,11-12H2,(H2,20,21,23,24)
InChIKeyQUOHQJDDRGJGEQ-UHFFFAOYSA-N
MW451.33 g/mol
LogP4.02
Rot. Bonds3

About 4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (PubChem CID 4502371) has the molecular formula C18H18IN3OS and a molecular weight of 451.33 g/mol. Its IUPAC name is 4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
PubChem CID4502371
Molecular FormulaC18H18IN3OS
Molecular Weight451.33 g/mol
Exact Mass451.02
IUPAC Name4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(I)cc1
InChIInChI=1S/C18H18IN3OS/c19-14-9-7-13(8-10-14)17(23)21-18(24)20-15-5-1-2-6-16(15)22-11-3-4-12-22/h1-2,5-10H,3-4,11-12H2,(H2,20,21,23,24)
InChIKeyQUOHQJDDRGJGEQ-UHFFFAOYSA-N
XLogP4.02
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1017014
N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3988371
N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 21215408
4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 4502378
N-[2-(azepan-1-yl)phenyl]benzamide
CID 24652732
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide
CID 17110048
4-amino-N-(2-piperidin-1-ylphenyl)benzamide
CID 119828017
N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1306047
2,3-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4503106
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide
CID 3297915
4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3363390
4-bromo-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 4530285

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (CID 4502371) is 4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The InChIKey is QUOHQJDDRGJGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN3OS/c19-14-9-7-13(8-10-14)17(23)21-18(24)20-15-5-1-2-6-16(15)22-11-3-4-12-22/h1-2,5-10H,3-4,11-12H2,(H2,20,21,23,24).
What are the key properties of 4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide has a molecular weight of 451.33 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4502371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).