2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide

C12H21N5S — CID 107548219

IUPAC2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide
SMILESCCN(c1nccc(C(N)=S)n1)C(C)CN(C)C
InChIInChI=1S/C12H21N5S/c1-5-17(9(2)8-16(3)4)12-14-7-6-10(15-12)11(13)18/h6-7,9H,5,8H2,1-4H3,(H2,13,18)
InChIKeySUNBUVBOVLQAJW-UHFFFAOYSA-N
MW267.40 g/mol
LogP0.89
Rot. Bonds6

About 2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide

2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide (PubChem CID 107548219) has the molecular formula C12H21N5S and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide
PubChem CID107548219
Molecular FormulaC12H21N5S
Molecular Weight267.40 g/mol
Exact Mass267.15
IUPAC Name2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide
SMILESCCN(c1nccc(C(N)=S)n1)C(C)CN(C)C
InChIInChI=1S/C12H21N5S/c1-5-17(9(2)8-16(3)4)12-14-7-6-10(15-12)11(13)18/h6-7,9H,5,8H2,1-4H3,(H2,13,18)
InChIKeySUNBUVBOVLQAJW-UHFFFAOYSA-N
XLogP0.89
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 50.89
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

6-[1-(dimethylamino)propan-2-yl-ethylamino]pyridine-2-carbothioamide
CID 103189001
2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide
CID 107546802
2-[methyl(1-methylsulfanylpropan-2-yl)amino]pyrimidine-4-carbothioamide
CID 107547939
2-[ethyl(2-ethylbutyl)amino]pyrimidine-4-carbothioamide
CID 107546820
2-[1-methoxypropan-2-yl(methyl)amino]pyrimidine-4-carbothioamide
CID 107546852
2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]pyrimidine-4-carbothioamide
CID 107547062
2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-4-carbothioamide
CID 107547487
2-[(4-ethylcyclohexyl)-methylamino]pyrimidine-4-carbothioamide
CID 107546846
2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]pyrimidine-4-carbothioamide
CID 107547721
2-[cyclopropyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide
CID 107547067
2-[(4-carbamothioylpyrimidin-2-yl)-methylamino]-N-propan-2-ylacetamide
CID 107547064
2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide
CID 107547637

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide (CID 107548219) is 2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide is CCN(c1nccc(C(N)=S)n1)C(C)CN(C)C.
What is the InChIKey of 2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide?
The InChIKey is SUNBUVBOVLQAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S/c1-5-17(9(2)8-16(3)4)12-14-7-6-10(15-12)11(13)18/h6-7,9H,5,8H2,1-4H3,(H2,13,18).
What are the key properties of 2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide?
2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide has a molecular weight of 267.40 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107548219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).