N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide

C19H19N3O3S — CID 3988371

IUPACN-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N3O3S/c23-18(13-7-8-16-17(11-13)25-12-24-16)21-19(26)20-14-5-1-2-6-15(14)22-9-3-4-10-22/h1-2,5-8,11H,3-4,9-10,12H2,(H2,20,21,23,26)
InChIKeyUZZCUJFWCWNBKQ-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.14
Rot. Bonds3

About N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide

N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3988371) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3988371
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC NameN-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N3O3S/c23-18(13-7-8-16-17(11-13)25-12-24-16)21-19(26)20-14-5-1-2-6-15(14)22-9-3-4-10-22/h1-2,5-8,11H,3-4,9-10,12H2,(H2,20,21,23,26)
InChIKeyUZZCUJFWCWNBKQ-UHFFFAOYSA-N
XLogP3.14
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4511810
N-(2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2996637
4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 4502371
N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3912695
N-[2-(4-ethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 46534125
ethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate
CID 43913451
3,4-dichloro-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1278265
N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 21215408
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 22779701
N-(2-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2996589
4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1017014
2,3-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4503106

Frequently Asked Questions

What is the IUPAC name of N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 3988371) is N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide is O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UZZCUJFWCWNBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c23-18(13-7-8-16-17(11-13)25-12-24-16)21-19(26)20-14-5-1-2-6-15(14)22-9-3-4-10-22/h1-2,5-8,11H,3-4,9-10,12H2,(H2,20,21,23,26).
What are the key properties of N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide?
N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 369.45 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3988371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).