3-[(5-carbamothioylpyrazin-2-yl)amino]-N-propan-2-ylpropanamide

C11H17N5OS — CID 113410633

IUPAC3-[(5-carbamothioylpyrazin-2-yl)amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNc1cnc(C(N)=S)cn1
InChIInChI=1S/C11H17N5OS/c1-7(2)16-10(17)3-4-13-9-6-14-8(5-15-9)11(12)18/h5-7H,3-4H2,1-2H3,(H2,12,18)(H,13,15)(H,16,17)
InChIKeyWYQLGVLZFWEECG-UHFFFAOYSA-N
MW267.36 g/mol
LogP0.44
Rot. Bonds6

About 3-[(5-carbamothioylpyrazin-2-yl)amino]-N-propan-2-ylpropanamide

3-[(5-carbamothioylpyrazin-2-yl)amino]-N-propan-2-ylpropanamide (PubChem CID 113410633) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is 3-[(5-carbamothioylpyrazin-2-yl)amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(5-carbamothioylpyrazin-2-yl)amino]-N-propan-2-ylpropanamide
PubChem CID113410633
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name3-[(5-carbamothioylpyrazin-2-yl)amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNc1cnc(C(N)=S)cn1
InChIInChI=1S/C11H17N5OS/c1-7(2)16-10(17)3-4-13-9-6-14-8(5-15-9)11(12)18/h5-7H,3-4H2,1-2H3,(H2,12,18)(H,13,15)(H,16,17)
InChIKeyWYQLGVLZFWEECG-UHFFFAOYSA-N
XLogP0.44
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-carbamothioyl-4-pyridinyl)amino]-N-propan-2-ylpropanamide
CID 113410632
ethyl 4-[(5-carbamothioylpyrazin-2-yl)amino]butanoate
CID 64574857
3-[(6-carbamothioyl-3-pyridinyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 114614674
3-[(5-carbamothioylpyrimidin-4-yl)amino]-N-propan-2-ylpropanamide
CID 112755481
5-(2-methoxypropylamino)pyrazine-2-carbothioamide
CID 102698302
3-[(5-bromo-4-methyl-2-pyridinyl)amino]-N-propan-2-ylpropanamide
CID 113340036
ethyl 6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyridine-3-carboxylate
CID 115579646
6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyrazine-2-carboxylic acid
CID 113410686
2-[(6-carbamothioyl-3-pyridinyl)-methylamino]-N-propan-2-ylacetamide
CID 113320870
5-(3-cyclopentylpropylamino)pyrazine-2-carbothioamide
CID 106010221
5-[3-(dimethylamino)propylamino]-N-propan-2-ylpyrazine-2-carboxamide
CID 109271171
N-butan-2-yl-3-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]propanamide
CID 114767532

Frequently Asked Questions

What is the IUPAC name of 3-[(5-carbamothioylpyrazin-2-yl)amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[(5-carbamothioylpyrazin-2-yl)amino]-N-propan-2-ylpropanamide (CID 113410633) is 3-[(5-carbamothioylpyrazin-2-yl)amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[(5-carbamothioylpyrazin-2-yl)amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[(5-carbamothioylpyrazin-2-yl)amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCNc1cnc(C(N)=S)cn1.
What is the InChIKey of 3-[(5-carbamothioylpyrazin-2-yl)amino]-N-propan-2-ylpropanamide?
The InChIKey is WYQLGVLZFWEECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-7(2)16-10(17)3-4-13-9-6-14-8(5-15-9)11(12)18/h5-7H,3-4H2,1-2H3,(H2,12,18)(H,13,15)(H,16,17).
What are the key properties of 3-[(5-carbamothioylpyrazin-2-yl)amino]-N-propan-2-ylpropanamide?
3-[(5-carbamothioylpyrazin-2-yl)amino]-N-propan-2-ylpropanamide has a molecular weight of 267.36 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-carbamothioylpyrazin-2-yl)amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 113410633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).