N-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide

C9H13N5OS — CID 107546643

IUPACN-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nccc(C(N)=S)n1
InChIInChI=1S/C9H13N5OS/c1-6(15)11-4-5-13-9-12-3-2-7(14-9)8(10)16/h2-3H,4-5H2,1H3,(H2,10,16)(H,11,15)(H,12,13,14)
InChIKeyQBYMOAUWBLJYQR-UHFFFAOYSA-N
MW239.30 g/mol
LogP-0.34
Rot. Bonds5

About N-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide

N-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide (PubChem CID 107546643) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is N-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide
PubChem CID107546643
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC NameN-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nccc(C(N)=S)n1
InChIInChI=1S/C9H13N5OS/c1-6(15)11-4-5-13-9-12-3-2-7(14-9)8(10)16/h2-3H,4-5H2,1H3,(H2,10,16)(H,11,15)(H,12,13,14)
InChIKeyQBYMOAUWBLJYQR-UHFFFAOYSA-N
XLogP-0.34
TPSA92.93 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 ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-carbamothioylpyrimidin-2-yl)amino]pentanamide
CID 114162241
2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide
CID 106339028
2-[2-[ethyl(methyl)amino]ethylamino]pyrimidine-4-carbothioamide
CID 107547316
2-[2-(4-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide
CID 107546276
N-[2-(1,2,4-triazin-3-ylamino)ethyl]acetamide
CID 132849067
2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carbothioamide
CID 107546230
2-(3-cyclopentylpropylamino)pyrimidine-4-carbothioamide
CID 106010222
N-[2-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]ethyl]acetamide
CID 162626179
2-[(4-methylsulfonylphenyl)methylamino]pyrimidine-4-carbothioamide
CID 107547204
2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide
CID 114125566
2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide
CID 107854625
2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidine-4-carbothioamide
CID 114127834

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide?
The IUPAC name of N-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide (CID 107546643) is N-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide?
The canonical SMILES for N-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide is CC(=O)NCCNc1nccc(C(N)=S)n1.
What is the InChIKey of N-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide?
The InChIKey is QBYMOAUWBLJYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c1-6(15)11-4-5-13-9-12-3-2-7(14-9)8(10)16/h2-3H,4-5H2,1H3,(H2,10,16)(H,11,15)(H,12,13,14).
What are the key properties of N-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide?
N-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide has a molecular weight of 239.30 g/mol, XLogP of -0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide is sourced from PubChem (CID 107546643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).