N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclopropanecarboxamide

C15H19N3O3S2 — CID 1014994

IUPACN-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclopropanecarboxamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CC1
InChIInChI=1S/C15H19N3O3S2/c19-14(11-3-4-11)17-15(22)16-12-5-7-13(8-6-12)23(20,21)18-9-1-2-10-18/h5-8,11H,1-4,9-10H2,(H2,16,17,19,22)
InChIKeyVGTHCLKUKSPMSF-UHFFFAOYSA-N
MW353.47 g/mol
LogP1.69
Rot. Bonds4

About N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclopropanecarboxamide

N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclopropanecarboxamide (PubChem CID 1014994) has the molecular formula C15H19N3O3S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclopropanecarboxamide
PubChem CID1014994
Molecular FormulaC15H19N3O3S2
Molecular Weight353.47 g/mol
Exact Mass353.09
IUPAC NameN-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclopropanecarboxamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CC1
InChIInChI=1S/C15H19N3O3S2/c19-14(11-3-4-11)17-15(22)16-12-5-7-13(8-6-12)23(20,21)18-9-1-2-10-18/h5-8,11H,1-4,9-10H2,(H2,16,17,19,22)
InChIKeyVGTHCLKUKSPMSF-UHFFFAOYSA-N
XLogP1.69
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4-{[(isobutyrylamino)carbothioyl]amino}benzenesulfonamide
CID 1792409
N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]acetamide
CID 720658
N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]butanamide
CID 2830050
3,3-dimethyl-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]butanamide
CID 697580
3-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 697595
N-(4-piperidin-1-ylsulfonylphenyl)cyclopropanecarboxamide
CID 833152
N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide
CID 971923
N-cyclohexyl-4-{[(propionylamino)carbothioyl]amino}benzenesulfonamide
CID 1015217
N-(tert-butyl)-4-({[(cyclopropylcarbonyl)amino]carbothioyl}amino)benzenesulfonamide
CID 1015573
2-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 3151640
1-Cyclopropyl-3-(4-sulfamoylphenyl)thiourea
CID 891589
N-benzyl-4-{[(isobutyrylamino)carbothioyl]amino}-N-methylbenzenesulfonamide
CID 1792408

Frequently Asked Questions

What is the IUPAC name of N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclopropanecarboxamide?
The IUPAC name of N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclopropanecarboxamide (CID 1014994) is N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclopropanecarboxamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CC1.
What is the InChIKey of N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclopropanecarboxamide?
The InChIKey is VGTHCLKUKSPMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S2/c19-14(11-3-4-11)17-15(22)16-12-5-7-13(8-6-12)23(20,21)18-9-1-2-10-18/h5-8,11H,1-4,9-10H2,(H2,16,17,19,22).
What are the key properties of N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclopropanecarboxamide?
N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclopropanecarboxamide has a molecular weight of 353.47 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclopropanecarboxamide is sourced from PubChem (CID 1014994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).