4-[(1-methoxycyclobutyl)methylamino]-2-methylpyrimidine-5-carbothioamide

C12H18N4OS — CID 112755525

IUPAC4-[(1-methoxycyclobutyl)methylamino]-2-methylpyrimidine-5-carbothioamide
SMILESCOC1(CNc2nc(C)ncc2C(N)=S)CCC1
InChIInChI=1S/C12H18N4OS/c1-8-14-6-9(10(13)18)11(16-8)15-7-12(17-2)4-3-5-12/h6H,3-5,7H2,1-2H3,(H2,13,18)(H,14,15,16)
InChIKeyLLLYQUJSBHQBFW-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.40
Rot. Bonds5

About 4-[(1-methoxycyclobutyl)methylamino]-2-methylpyrimidine-5-carbothioamide

4-[(1-methoxycyclobutyl)methylamino]-2-methylpyrimidine-5-carbothioamide (PubChem CID 112755525) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-[(1-methoxycyclobutyl)methylamino]-2-methylpyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-[(1-methoxycyclobutyl)methylamino]-2-methylpyrimidine-5-carbothioamide
PubChem CID112755525
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name4-[(1-methoxycyclobutyl)methylamino]-2-methylpyrimidine-5-carbothioamide
SMILESCOC1(CNc2nc(C)ncc2C(N)=S)CCC1
InChIInChI=1S/C12H18N4OS/c1-8-14-6-9(10(13)18)11(16-8)15-7-12(17-2)4-3-5-12/h6H,3-5,7H2,1-2H3,(H2,13,18)(H,14,15,16)
InChIKeyLLLYQUJSBHQBFW-UHFFFAOYSA-N
XLogP1.40
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.40
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

4-[2-(2-methoxyethoxy)ethylamino]-2-methylpyrimidine-5-carbothioamide
CID 112755406
2-bromo-4-[(1-methoxycyclobutyl)methylamino]benzenecarbothioamide
CID 114119459
4-(2-cyclopropylpropan-2-ylamino)-2-methylpyrimidine-5-carbothioamide
CID 112755520
N-[(1-methoxycyclobutyl)methyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 133462458
N-[(1-methoxycyclobutyl)methyl]-4,5-dimethylpyrimidin-2-amine
CID 133460018
methyl 4-[(1-ethylcyclopropyl)methylamino]-2-methylpyrimidine-5-carboxylate
CID 114214814
2-[[1-(dimethylamino)cyclobutyl]methylamino]-6-methylpyridine-3-carbothioamide
CID 105418066
5-chloro-4-N-[(1-methoxycyclobutyl)methyl]pyrimidine-4,6-diamine
CID 106812371
methyl 4-[(2-hydroxycyclopentyl)methylamino]-2-methylpyrimidine-5-carboxylate
CID 114214491
4-(dimethylamino)-2-methylpyrimidine-5-carbothioamide
CID 130541208
4,6-dimethoxy-N-[(1-methoxycyclobutyl)methyl]pyrimidin-2-amine
CID 114119677
1-[[(2,5-dimethylpyrimidin-4-yl)amino]methyl]cyclobutane-1-carboxylic acid
CID 166243260

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methoxycyclobutyl)methylamino]-2-methylpyrimidine-5-carbothioamide?
The IUPAC name of 4-[(1-methoxycyclobutyl)methylamino]-2-methylpyrimidine-5-carbothioamide (CID 112755525) is 4-[(1-methoxycyclobutyl)methylamino]-2-methylpyrimidine-5-carbothioamide.
What is the SMILES notation for 4-[(1-methoxycyclobutyl)methylamino]-2-methylpyrimidine-5-carbothioamide?
The canonical SMILES for 4-[(1-methoxycyclobutyl)methylamino]-2-methylpyrimidine-5-carbothioamide is COC1(CNc2nc(C)ncc2C(N)=S)CCC1.
What is the InChIKey of 4-[(1-methoxycyclobutyl)methylamino]-2-methylpyrimidine-5-carbothioamide?
The InChIKey is LLLYQUJSBHQBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-8-14-6-9(10(13)18)11(16-8)15-7-12(17-2)4-3-5-12/h6H,3-5,7H2,1-2H3,(H2,13,18)(H,14,15,16).
What are the key properties of 4-[(1-methoxycyclobutyl)methylamino]-2-methylpyrimidine-5-carbothioamide?
4-[(1-methoxycyclobutyl)methylamino]-2-methylpyrimidine-5-carbothioamide has a molecular weight of 266.37 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methoxycyclobutyl)methylamino]-2-methylpyrimidine-5-carbothioamide is sourced from PubChem (CID 112755525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).