1-[2-[(3-amino-2-pyridinyl)methylsulfinyl]ethyl]-3-methylthiourea

C10H16N4OS2 — CID 54152527

IUPAC1-[2-[(3-amino-2-pyridinyl)methylsulfinyl]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCS(=O)Cc1ncccc1N
InChIInChI=1S/C10H16N4OS2/c1-12-10(16)14-5-6-17(15)7-9-8(11)3-2-4-13-9/h2-4H,5-7,11H2,1H3,(H2,12,14,16)
InChIKeyOISODBNABGMMQF-UHFFFAOYSA-N
MW272.40 g/mol
LogP0.01
Rot. Bonds5

About 1-[2-[(3-amino-2-pyridinyl)methylsulfinyl]ethyl]-3-methylthiourea

1-[2-[(3-amino-2-pyridinyl)methylsulfinyl]ethyl]-3-methylthiourea (PubChem CID 54152527) has the molecular formula C10H16N4OS2 and a molecular weight of 272.40 g/mol. Its IUPAC name is 1-[2-[(3-amino-2-pyridinyl)methylsulfinyl]ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-[(3-amino-2-pyridinyl)methylsulfinyl]ethyl]-3-methylthiourea
PubChem CID54152527
Molecular FormulaC10H16N4OS2
Molecular Weight272.40 g/mol
Exact Mass272.08
IUPAC Name1-[2-[(3-amino-2-pyridinyl)methylsulfinyl]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCS(=O)Cc1ncccc1N
InChIInChI=1S/C10H16N4OS2/c1-12-10(16)14-5-6-17(15)7-9-8(11)3-2-4-13-9/h2-4H,5-7,11H2,1H3,(H2,12,14,16)
InChIKeyOISODBNABGMMQF-UHFFFAOYSA-N
XLogP0.01
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfinyl]ethyl]-2-methylguanidine
CID 54318670
1-[(3-amino-2-pyridinyl)amino]-3-methylthiourea
CID 45116356
1-methyl-3-(2-pyridin-2-ylsulfanylethyl)thiourea
CID 110182038
3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 112651143
2-[(3-amino-2-pyridinyl)sulfinyl]-N-methylacetamide
CID 61368103
1-methyl-3-[2-[[3-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]thiourea
CID 88760274
2-[(3,3,3-trifluoropropylamino)methyl]pyridin-3-amine
CID 104740080
2-(3-amino-2-pyridinyl)acetic acid
CID 12716519
2-[(5-methylhexylamino)methyl]pyridin-3-amine
CID 104740216
2-[(2-methoxyethylamino)methyl]pyridin-3-amine
CID 104740028
3-amino-N-[(3-ethyl-2-pyridinyl)methyl]pyridine-2-carboxamide
CID 104742770
2-(3-amino-2-pyridinyl)-1-phenylethanone
CID 90333679

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-amino-2-pyridinyl)methylsulfinyl]ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-[(3-amino-2-pyridinyl)methylsulfinyl]ethyl]-3-methylthiourea (CID 54152527) is 1-[2-[(3-amino-2-pyridinyl)methylsulfinyl]ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-[(3-amino-2-pyridinyl)methylsulfinyl]ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-[(3-amino-2-pyridinyl)methylsulfinyl]ethyl]-3-methylthiourea is CNC(=S)NCCS(=O)Cc1ncccc1N.
What is the InChIKey of 1-[2-[(3-amino-2-pyridinyl)methylsulfinyl]ethyl]-3-methylthiourea?
The InChIKey is OISODBNABGMMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4OS2/c1-12-10(16)14-5-6-17(15)7-9-8(11)3-2-4-13-9/h2-4H,5-7,11H2,1H3,(H2,12,14,16).
What are the key properties of 1-[2-[(3-amino-2-pyridinyl)methylsulfinyl]ethyl]-3-methylthiourea?
1-[2-[(3-amino-2-pyridinyl)methylsulfinyl]ethyl]-3-methylthiourea has a molecular weight of 272.40 g/mol, XLogP of 0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-amino-2-pyridinyl)methylsulfinyl]ethyl]-3-methylthiourea is sourced from PubChem (CID 54152527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).