N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide

C13H17N3OS — CID 79161528

IUPACN-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide
SMILESNC(=S)Cc1ccc(NC(=O)N2CCCC2)cc1
InChIInChI=1S/C13H17N3OS/c14-12(18)9-10-3-5-11(6-4-10)15-13(17)16-7-1-2-8-16/h3-6H,1-2,7-9H2,(H2,14,18)(H,15,17)
InChIKeyBAVYDDZJEZVLJT-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.14
Rot. Bonds3

About N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide

N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 79161528) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID79161528
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide
SMILESNC(=S)Cc1ccc(NC(=O)N2CCCC2)cc1
InChIInChI=1S/C13H17N3OS/c14-12(18)9-10-3-5-11(6-4-10)15-13(17)16-7-1-2-8-16/h3-6H,1-2,7-9H2,(H2,14,18)(H,15,17)
InChIKeyBAVYDDZJEZVLJT-UHFFFAOYSA-N
XLogP2.14
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-amino-2-sulfanylideneethyl)phenyl]azepane-1-carboxamide
CID 79152198
N-[4-(sulfamoylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 79161755
N-[4-(2-hydroxyethyl)phenyl]azepane-1-carboxamide
CID 79152025
N-(4-butylphenyl)pyrrolidine-1-carboxamide
CID 6467545
N-[4-(ethylaminomethyl)phenyl]piperidine-1-carboxamide
CID 106911585
N-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]azepane-1-carboxamide
CID 119310690
4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 39732858
N-[4-(3-hydroxypropyl)phenyl]azetidine-1-carboxamide
CID 143227744
N-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide
CID 79161552
N-(4-bromophenyl)azocane-1-carboxamide
CID 3245808
2-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]acetic acid
CID 61186612
N-(3-bromo-4-carbamothioylphenyl)pyrrolidine-1-carboxamide
CID 112736128

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide (CID 79161528) is N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide is NC(=S)Cc1ccc(NC(=O)N2CCCC2)cc1.
What is the InChIKey of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is BAVYDDZJEZVLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c14-12(18)9-10-3-5-11(6-4-10)15-13(17)16-7-1-2-8-16/h3-6H,1-2,7-9H2,(H2,14,18)(H,15,17).
What are the key properties of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide?
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 263.37 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 79161528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).