2-(oxan-4-ylamino)pyrimidine-4-carbothioamide

C10H14N4OS — CID 107546679

IUPAC2-(oxan-4-ylamino)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C10H14N4OS/c11-9(16)8-1-4-12-10(14-8)13-7-2-5-15-6-3-7/h1,4,7H,2-3,5-6H2,(H2,11,16)(H,12,13,14)
InChIKeyACWYXVYJVNCWBZ-UHFFFAOYSA-N
MW238.32 g/mol
LogP0.70
Rot. Bonds3

About 2-(oxan-4-ylamino)pyrimidine-4-carbothioamide

2-(oxan-4-ylamino)pyrimidine-4-carbothioamide (PubChem CID 107546679) has the molecular formula C10H14N4OS and a molecular weight of 238.32 g/mol. Its IUPAC name is 2-(oxan-4-ylamino)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(oxan-4-ylamino)pyrimidine-4-carbothioamide
PubChem CID107546679
Molecular FormulaC10H14N4OS
Molecular Weight238.32 g/mol
Exact Mass238.09
IUPAC Name2-(oxan-4-ylamino)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C10H14N4OS/c11-9(16)8-1-4-12-10(14-8)13-7-2-5-15-6-3-7/h1,4,7H,2-3,5-6H2,(H2,11,16)(H,12,13,14)
InChIKeyACWYXVYJVNCWBZ-UHFFFAOYSA-N
XLogP0.70
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide
CID 107548069
2-[(2,3-dimethylcyclopentyl)amino]pyrimidine-4-carbothioamide
CID 107547610
2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]pyrimidine-4-carbothioamide
CID 107547660
4-N-[4-[(E)-1-amino-3-methylimino-1-(oxan-4-yl)prop-1-en-2-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 168857400
2-(cyclopentylamino)pyrimidine-4-carboxylic acid
CID 91076843
2-(3-morpholin-4-ylpropylamino)pyrimidine-4-carbothioamide
CID 107546554
2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide
CID 107547492
2-(thiolan-2-ylmethylamino)pyrimidine-4-carbothioamide
CID 107547797
2-(4-fluoroanilino)pyrimidine-4-carbothioamide
CID 107546384
2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide
CID 107547443
N-(oxan-4-yl)pyrimidin-2-amine;propane
CID 144986361
2-(3-cyclopentylpropylamino)pyrimidine-4-carbothioamide
CID 106010222

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylamino)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(oxan-4-ylamino)pyrimidine-4-carbothioamide (CID 107546679) is 2-(oxan-4-ylamino)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(oxan-4-ylamino)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(oxan-4-ylamino)pyrimidine-4-carbothioamide is NC(=S)c1ccnc(NC2CCOCC2)n1.
What is the InChIKey of 2-(oxan-4-ylamino)pyrimidine-4-carbothioamide?
The InChIKey is ACWYXVYJVNCWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4OS/c11-9(16)8-1-4-12-10(14-8)13-7-2-5-15-6-3-7/h1,4,7H,2-3,5-6H2,(H2,11,16)(H,12,13,14).
What are the key properties of 2-(oxan-4-ylamino)pyrimidine-4-carbothioamide?
2-(oxan-4-ylamino)pyrimidine-4-carbothioamide has a molecular weight of 238.32 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylamino)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107546679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).