3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide

C9H13N5OS — CID 107546644

IUPAC3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide
SMILESCc1cc(C(N)=S)nc(NCCC(N)=O)n1
InChIInChI=1S/C9H13N5OS/c1-5-4-6(8(11)16)14-9(13-5)12-3-2-7(10)15/h4H,2-3H2,1H3,(H2,10,15)(H2,11,16)(H,12,13,14)
InChIKeyPIQMVSISKMSFCE-UHFFFAOYSA-N
MW239.30 g/mol
LogP-0.29
Rot. Bonds5

About 3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide

3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide (PubChem CID 107546644) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide.

Molecular Properties

Compound Name3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide
PubChem CID107546644
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC Name3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide
SMILESCc1cc(C(N)=S)nc(NCCC(N)=O)n1
InChIInChI=1S/C9H13N5OS/c1-5-4-6(8(11)16)14-9(13-5)12-3-2-7(10)15/h4H,2-3H2,1H3,(H2,10,15)(H2,11,16)(H,12,13,14)
InChIKeyPIQMVSISKMSFCE-UHFFFAOYSA-N
XLogP-0.29
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyrimidine-4-carbothioamide
CID 107548002
3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]propanamide
CID 112691754
N-(3-amino-3-oxopropyl)-2-(ethylamino)-6-methylpyrimidine-4-carboxamide
CID 114220266
2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide
CID 107548070
6-methyl-2-(2-piperidin-1-ylethylamino)pyrimidine-4-carbothioamide
CID 107546988
6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbothioamide
CID 107547891
6-methyl-2-(methylamino)pyrimidine-4-carbothioamide
CID 107546167
2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide
CID 107547586
3-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]propanamide
CID 80787003
2-[(2-ethylphenyl)methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107547600
6-methyl-2-[(5-methylfuran-2-yl)methylamino]pyrimidine-4-carbothioamide
CID 107547305
2-[2-[cyclopropyl(methyl)amino]ethylamino]-6-methylpyrimidine-4-carbothioamide
CID 107547375

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide?
The IUPAC name of 3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide (CID 107546644) is 3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide.
What is the SMILES notation for 3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide?
The canonical SMILES for 3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide is Cc1cc(C(N)=S)nc(NCCC(N)=O)n1.
What is the InChIKey of 3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide?
The InChIKey is PIQMVSISKMSFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c1-5-4-6(8(11)16)14-9(13-5)12-3-2-7(10)15/h4H,2-3H2,1H3,(H2,10,15)(H2,11,16)(H,12,13,14).
What are the key properties of 3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide?
3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide has a molecular weight of 239.30 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide is sourced from PubChem (CID 107546644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).