2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide

C9H15N5O2S2 — CID 106339028

IUPAC2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide
SMILESCS(=O)(=O)NCCCNc1nccc(C(N)=S)n1
InChIInChI=1S/C9H15N5O2S2/c1-18(15,16)13-5-2-4-11-9-12-6-3-7(14-9)8(10)17/h3,6,13H,2,4-5H2,1H3,(H2,10,17)(H,11,12,14)
InChIKeyHDNUHHNFZSTXLJ-UHFFFAOYSA-N
MW289.39 g/mol
LogP-0.54
Rot. Bonds7

About 2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide

2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide (PubChem CID 106339028) has the molecular formula C9H15N5O2S2 and a molecular weight of 289.39 g/mol. Its IUPAC name is 2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide
PubChem CID106339028
Molecular FormulaC9H15N5O2S2
Molecular Weight289.39 g/mol
Exact Mass289.07
IUPAC Name2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide
SMILESCS(=O)(=O)NCCCNc1nccc(C(N)=S)n1
InChIInChI=1S/C9H15N5O2S2/c1-18(15,16)13-5-2-4-11-9-12-6-3-7(14-9)8(10)17/h3,6,13H,2,4-5H2,1H3,(H2,10,17)(H,11,12,14)
InChIKeyHDNUHHNFZSTXLJ-UHFFFAOYSA-N
XLogP-0.54
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide (CID 106339028) is 2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide is CS(=O)(=O)NCCCNc1nccc(C(N)=S)n1.
What is the InChIKey of 2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide?
The InChIKey is HDNUHHNFZSTXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2S2/c1-18(15,16)13-5-2-4-11-9-12-6-3-7(14-9)8(10)17/h3,6,13H,2,4-5H2,1H3,(H2,10,17)(H,11,12,14).
What are the key properties of 2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide?
2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide has a molecular weight of 289.39 g/mol, XLogP of -0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 106339028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).