2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide

C12H18N4OS — CID 107547492

IUPAC2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide
SMILESCN(CC1CCOCC1)c1nccc(C(N)=S)n1
InChIInChI=1S/C12H18N4OS/c1-16(8-9-3-6-17-7-4-9)12-14-5-2-10(15-12)11(13)18/h2,5,9H,3-4,6-8H2,1H3,(H2,13,18)
InChIKeyOLXNVIDDGWVSQT-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.97
Rot. Bonds4

About 2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide

2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide (PubChem CID 107547492) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide
PubChem CID107547492
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide
SMILESCN(CC1CCOCC1)c1nccc(C(N)=S)n1
InChIInChI=1S/C12H18N4OS/c1-16(8-9-3-6-17-7-4-9)12-14-5-2-10(15-12)11(13)18/h2,5,9H,3-4,6-8H2,1H3,(H2,13,18)
InChIKeyOLXNVIDDGWVSQT-UHFFFAOYSA-N
XLogP0.97
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carbothioamide
CID 107547438
2-[methyl(oxolan-2-ylmethyl)amino]pyrimidine-4-carbothioamide
CID 107546808
2-[methyl(oxan-4-ylmethyl)amino]pyridine-4-carbothioamide
CID 63706028
2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-4-carbothioamide
CID 107547487
2-[(4-ethylcyclohexyl)-methylamino]pyrimidine-4-carbothioamide
CID 107546846
2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide
CID 107546802
2-N,3-N-dimethyl-2-N,3-N-bis(oxan-4-ylmethyl)pyrazine-2,3-diamine
CID 75478549
2-(oxan-4-ylamino)pyrimidine-4-carbothioamide
CID 107546679
2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide
CID 107547637
4-(aminomethyl)-3-chloro-N-methyl-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 107055559
N'-hydroxy-2-[(3-hydroxycyclobutyl)methyl-methylamino]pyrimidine-4-carboximidamide
CID 136986741
3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597356

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide (CID 107547492) is 2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide is CN(CC1CCOCC1)c1nccc(C(N)=S)n1.
What is the InChIKey of 2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide?
The InChIKey is OLXNVIDDGWVSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-16(8-9-3-6-17-7-4-9)12-14-5-2-10(15-12)11(13)18/h2,5,9H,3-4,6-8H2,1H3,(H2,13,18).
What are the key properties of 2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide?
2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide has a molecular weight of 266.37 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).