2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide

C11H18N4S — CID 107546802

IUPAC2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide
SMILESCC(C)CCN(C)c1nccc(C(N)=S)n1
InChIInChI=1S/C11H18N4S/c1-8(2)5-7-15(3)11-13-6-4-9(14-11)10(12)16/h4,6,8H,5,7H2,1-3H3,(H2,12,16)
InChIKeyGSXBZWAZWYTPDV-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.59
Rot. Bonds5

About 2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide

2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide (PubChem CID 107546802) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide
PubChem CID107546802
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide
SMILESCC(C)CCN(C)c1nccc(C(N)=S)n1
InChIInChI=1S/C11H18N4S/c1-8(2)5-7-15(3)11-13-6-4-9(14-11)10(12)16/h4,6,8H,5,7H2,1-3H3,(H2,12,16)
InChIKeyGSXBZWAZWYTPDV-UHFFFAOYSA-N
XLogP1.59
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-4-carbothioamide
CID 107547487
2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide
CID 107547637
2-[cyclopropyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide
CID 107547067
2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide
CID 107548219
2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide
CID 107547064
2-[methyl(1-methylsulfanylpropan-2-yl)amino]pyrimidine-4-carbothioamide
CID 107547939
2-[1-methoxypropan-2-yl(methyl)amino]pyrimidine-4-carbothioamide
CID 107546852
2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide
CID 107547407
2-[bis(2-hydroxyethyl)amino]pyrimidine-4-carbothioamide
CID 107546750
2-[ethyl(2-ethylbutyl)amino]pyrimidine-4-carbothioamide
CID 107546820
2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]pyrimidine-4-carbothioamide
CID 107547062
2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide
CID 107547492

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide (CID 107546802) is 2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide is CC(C)CCN(C)c1nccc(C(N)=S)n1.
What is the InChIKey of 2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide?
The InChIKey is GSXBZWAZWYTPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-8(2)5-7-15(3)11-13-6-4-9(14-11)10(12)16/h4,6,8H,5,7H2,1-3H3,(H2,12,16).
What are the key properties of 2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide?
2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide has a molecular weight of 238.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107546802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).