2-amino-3-carbamothioyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide

C9H12N4OS — CID 5113491

IUPAC2-amino-3-carbamothioyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
SMILESNC(=O)c1c(N)c(C(N)=S)n2c1CCC2
InChIInChI=1S/C9H12N4OS/c10-6-5(8(11)14)4-2-1-3-13(4)7(6)9(12)15/h1-3,10H2,(H2,11,14)(H2,12,15)
InChIKeyIDJKQCXGKIUNDU-UHFFFAOYSA-N
MW224.29 g/mol
LogP-0.25
Rot. Bonds2

About 2-amino-3-carbamothioyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide

2-amino-3-carbamothioyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (PubChem CID 5113491) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 2-amino-3-carbamothioyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

Molecular Properties

Compound Name2-amino-3-carbamothioyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
PubChem CID5113491
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name2-amino-3-carbamothioyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
SMILESNC(=O)c1c(N)c(C(N)=S)n2c1CCC2
InChIInChI=1S/C9H12N4OS/c10-6-5(8(11)14)4-2-1-3-13(4)7(6)9(12)15/h1-3,10H2,(H2,11,14)(H2,12,15)
InChIKeyIDJKQCXGKIUNDU-UHFFFAOYSA-N
XLogP-0.25
TPSA100.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-carbamothioyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
The IUPAC name of 2-amino-3-carbamothioyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (CID 5113491) is 2-amino-3-carbamothioyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.
What is the SMILES notation for 2-amino-3-carbamothioyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
The canonical SMILES for 2-amino-3-carbamothioyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is NC(=O)c1c(N)c(C(N)=S)n2c1CCC2.
What is the InChIKey of 2-amino-3-carbamothioyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
The InChIKey is IDJKQCXGKIUNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c10-6-5(8(11)14)4-2-1-3-13(4)7(6)9(12)15/h1-3,10H2,(H2,11,14)(H2,12,15).
What are the key properties of 2-amino-3-carbamothioyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
2-amino-3-carbamothioyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide has a molecular weight of 224.29 g/mol, XLogP of -0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-carbamothioyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 5113491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).