2-(carbamoylamino)-5-(3-methylsulfanylphenyl)-1H-pyrrole-3-carboxamide

C13H14N4O2S — CID 25006822

IUPAC2-(carbamoylamino)-5-(3-methylsulfanylphenyl)-1H-pyrrole-3-carboxamide
SMILESCSc1cccc(-c2cc(C(N)=O)c(NC(N)=O)[nH]2)c1
InChIInChI=1S/C13H14N4O2S/c1-20-8-4-2-3-7(5-8)10-6-9(11(14)18)12(16-10)17-13(15)19/h2-6,16H,1H3,(H2,14,18)(H3,15,17,19)
InChIKeyKIODECPASXMXHE-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.99
Rot. Bonds4

About 2-(carbamoylamino)-5-(3-methylsulfanylphenyl)-1H-pyrrole-3-carboxamide

2-(carbamoylamino)-5-(3-methylsulfanylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 25006822) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-(3-methylsulfanylphenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-(carbamoylamino)-5-(3-methylsulfanylphenyl)-1H-pyrrole-3-carboxamide
PubChem CID25006822
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name2-(carbamoylamino)-5-(3-methylsulfanylphenyl)-1H-pyrrole-3-carboxamide
SMILESCSc1cccc(-c2cc(C(N)=O)c(NC(N)=O)[nH]2)c1
InChIInChI=1S/C13H14N4O2S/c1-20-8-4-2-3-7(5-8)10-6-9(11(14)18)12(16-10)17-13(15)19/h2-6,16H,1H3,(H2,14,18)(H3,15,17,19)
InChIKeyKIODECPASXMXHE-UHFFFAOYSA-N
XLogP1.99
TPSA114.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-5-(3-methylsulfanylphenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-(carbamoylamino)-5-(3-methylsulfanylphenyl)-1H-pyrrole-3-carboxamide (CID 25006822) is 2-(carbamoylamino)-5-(3-methylsulfanylphenyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-(carbamoylamino)-5-(3-methylsulfanylphenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-(carbamoylamino)-5-(3-methylsulfanylphenyl)-1H-pyrrole-3-carboxamide is CSc1cccc(-c2cc(C(N)=O)c(NC(N)=O)[nH]2)c1.
What is the InChIKey of 2-(carbamoylamino)-5-(3-methylsulfanylphenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is KIODECPASXMXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-20-8-4-2-3-7(5-8)10-6-9(11(14)18)12(16-10)17-13(15)19/h2-6,16H,1H3,(H2,14,18)(H3,15,17,19).
What are the key properties of 2-(carbamoylamino)-5-(3-methylsulfanylphenyl)-1H-pyrrole-3-carboxamide?
2-(carbamoylamino)-5-(3-methylsulfanylphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 290.35 g/mol, XLogP of 1.99, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-5-(3-methylsulfanylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 25006822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).