4-formamido-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide

C12H19N3O2S2 — CID 142617212

IUPAC4-formamido-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide
SMILESCSSC(C)(C)CNC(=O)c1cc(NC=O)cn1C
InChIInChI=1S/C12H19N3O2S2/c1-12(2,19-18-4)7-13-11(17)10-5-9(14-8-16)6-15(10)3/h5-6,8H,7H2,1-4H3,(H,13,17)(H,14,16)
InChIKeyPZHOLWUOIKOWEK-UHFFFAOYSA-N
MW301.44 g/mol
LogP2.11
Rot. Bonds7

About 4-formamido-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide

4-formamido-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide (PubChem CID 142617212) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 4-formamido-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-formamido-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide
PubChem CID142617212
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Name4-formamido-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide
SMILESCSSC(C)(C)CNC(=O)c1cc(NC=O)cn1C
InChIInChI=1S/C12H19N3O2S2/c1-12(2,19-18-4)7-13-11(17)10-5-9(14-8-16)6-15(10)3/h5-6,8H,7H2,1-4H3,(H,13,17)(H,14,16)
InChIKeyPZHOLWUOIKOWEK-UHFFFAOYSA-N
XLogP2.11
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-formamido-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide?
The IUPAC name of 4-formamido-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide (CID 142617212) is 4-formamido-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-formamido-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-formamido-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide is CSSC(C)(C)CNC(=O)c1cc(NC=O)cn1C.
What is the InChIKey of 4-formamido-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide?
The InChIKey is PZHOLWUOIKOWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-12(2,19-18-4)7-13-11(17)10-5-9(14-8-16)6-15(10)3/h5-6,8H,7H2,1-4H3,(H,13,17)(H,14,16).
What are the key properties of 4-formamido-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide?
4-formamido-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide has a molecular weight of 301.44 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formamido-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide is sourced from PubChem (CID 142617212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).