N-butan-2-yl-2-(3-carbamothioyl-1,2,4-triazol-1-yl)acetamide

C9H15N5OS — CID 62950345

IUPACN-butan-2-yl-2-(3-carbamothioyl-1,2,4-triazol-1-yl)acetamide
SMILESCCC(C)NC(=O)Cn1cnc(C(N)=S)n1
InChIInChI=1S/C9H15N5OS/c1-3-6(2)12-7(15)4-14-5-11-9(13-14)8(10)16/h5-6H,3-4H2,1-2H3,(H2,10,16)(H,12,15)
InChIKeyRBGXZEGWVSZQIC-UHFFFAOYSA-N
MW241.32 g/mol
LogP-0.17
Rot. Bonds5

About N-butan-2-yl-2-(3-carbamothioyl-1,2,4-triazol-1-yl)acetamide

N-butan-2-yl-2-(3-carbamothioyl-1,2,4-triazol-1-yl)acetamide (PubChem CID 62950345) has the molecular formula C9H15N5OS and a molecular weight of 241.32 g/mol. Its IUPAC name is N-butan-2-yl-2-(3-carbamothioyl-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(3-carbamothioyl-1,2,4-triazol-1-yl)acetamide
PubChem CID62950345
Molecular FormulaC9H15N5OS
Molecular Weight241.32 g/mol
Exact Mass241.10
IUPAC NameN-butan-2-yl-2-(3-carbamothioyl-1,2,4-triazol-1-yl)acetamide
SMILESCCC(C)NC(=O)Cn1cnc(C(N)=S)n1
InChIInChI=1S/C9H15N5OS/c1-3-6(2)12-7(15)4-14-5-11-9(13-14)8(10)16/h5-6H,3-4H2,1-2H3,(H2,10,16)(H,12,15)
InChIKeyRBGXZEGWVSZQIC-UHFFFAOYSA-N
XLogP-0.17
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-pentan-2-ylacetamide
CID 62950721
2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-methoxyethyl)acetamide
CID 62950901
methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 78955725
2-(3-aminopyrazol-1-yl)-N-butan-2-ylacetamide
CID 60783220
2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-pentan-2-ylacetamide
CID 62949978
1-[2-(butan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19624158
2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-cyclopropyl-N-ethylacetamide
CID 62950723
2-(3-amino-1,2,4-triazol-1-yl)-N-(1-methylsulfonylpropan-2-yl)acetamide
CID 64629370
2-(3-amino-1,2,4-triazol-1-yl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]acetamide
CID 61102795
2-[1-[2-(butan-2-ylamino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461255
1-(2,2-difluoroethyl)-1,2,4-triazole-3-carbothioamide
CID 62951450
N-[(2S)-butan-2-yl]-2-[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]acetamide
CID 100830183

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(3-carbamothioyl-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-butan-2-yl-2-(3-carbamothioyl-1,2,4-triazol-1-yl)acetamide (CID 62950345) is N-butan-2-yl-2-(3-carbamothioyl-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-butan-2-yl-2-(3-carbamothioyl-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-butan-2-yl-2-(3-carbamothioyl-1,2,4-triazol-1-yl)acetamide is CCC(C)NC(=O)Cn1cnc(C(N)=S)n1.
What is the InChIKey of N-butan-2-yl-2-(3-carbamothioyl-1,2,4-triazol-1-yl)acetamide?
The InChIKey is RBGXZEGWVSZQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5OS/c1-3-6(2)12-7(15)4-14-5-11-9(13-14)8(10)16/h5-6H,3-4H2,1-2H3,(H2,10,16)(H,12,15).
What are the key properties of N-butan-2-yl-2-(3-carbamothioyl-1,2,4-triazol-1-yl)acetamide?
N-butan-2-yl-2-(3-carbamothioyl-1,2,4-triazol-1-yl)acetamide has a molecular weight of 241.32 g/mol, XLogP of -0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(3-carbamothioyl-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 62950345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).