N-[2,4-bis(sulfanyl)phenyl]pyrrolidine-1-carboxamide

C11H14N2OS2 — CID 176908918

IUPACN-[2,4-bis(sulfanyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(S)cc1S)N1CCCC1
InChIInChI=1S/C11H14N2OS2/c14-11(13-5-1-2-6-13)12-9-4-3-8(15)7-10(9)16/h3-4,7,15-16H,1-2,5-6H2,(H,12,14)
InChIKeyKPINACYHLRRQHZ-UHFFFAOYSA-N
MW254.38 g/mol
LogP2.89
Rot. Bonds1

About N-[2,4-bis(sulfanyl)phenyl]pyrrolidine-1-carboxamide

N-[2,4-bis(sulfanyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 176908918) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is N-[2,4-bis(sulfanyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2,4-bis(sulfanyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID176908918
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC NameN-[2,4-bis(sulfanyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(S)cc1S)N1CCCC1
InChIInChI=1S/C11H14N2OS2/c14-11(13-5-1-2-6-13)12-9-4-3-8(15)7-10(9)16/h3-4,7,15-16H,1-2,5-6H2,(H,12,14)
InChIKeyKPINACYHLRRQHZ-UHFFFAOYSA-N
XLogP2.89
TPSA32.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-2-hydroxyphenyl)pyrrolidine-1-carboxamide
CID 91075278
N-(2-bromo-4-chlorophenyl)piperidine-1-carboxamide
CID 81272029
N-(2-chloro-4-methylphenyl)azocane-1-carboxamide
CID 17180409
5-iodo-2-(piperidine-1-carbonylamino)benzoic acid
CID 55179038
N-(2,3,4-trifluorophenyl)azepane-1-carboxamide
CID 47193814
N-(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)pyrrolidine-1-carboxamide
CID 166228625
N-(4-carbamoyl-2-methylphenyl)azocane-1-carboxamide
CID 74244825
2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 22143302
N-(2-cyano-4-fluorophenyl)pyrrolidine-1-carboxamide
CID 78839911
N-(2-amino-5-methylphenyl)pyrrolidine-1-carboxamide
CID 112557540
N-(2-fluoro-5-methylphenyl)pyrrolidine-1-carboxamide
CID 47032428
N-(2-methylphenyl)azepane-1-carboxamide
CID 19165583

Frequently Asked Questions

What is the IUPAC name of N-[2,4-bis(sulfanyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[2,4-bis(sulfanyl)phenyl]pyrrolidine-1-carboxamide (CID 176908918) is N-[2,4-bis(sulfanyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2,4-bis(sulfanyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2,4-bis(sulfanyl)phenyl]pyrrolidine-1-carboxamide is O=C(Nc1ccc(S)cc1S)N1CCCC1.
What is the InChIKey of N-[2,4-bis(sulfanyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is KPINACYHLRRQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS2/c14-11(13-5-1-2-6-13)12-9-4-3-8(15)7-10(9)16/h3-4,7,15-16H,1-2,5-6H2,(H,12,14).
What are the key properties of N-[2,4-bis(sulfanyl)phenyl]pyrrolidine-1-carboxamide?
N-[2,4-bis(sulfanyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 254.38 g/mol, XLogP of 2.89, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-bis(sulfanyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 176908918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).