2-carbamothioyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-ethylbutanamide

C15H26N4OS — CID 114536914

IUPAC2-carbamothioyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-ethylbutanamide
SMILESCCC(CC)(C(=O)NCCCn1nc(C)cc1C)C(N)=S
InChIInChI=1S/C15H26N4OS/c1-5-15(6-2,13(16)21)14(20)17-8-7-9-19-12(4)10-11(3)18-19/h10H,5-9H2,1-4H3,(H2,16,21)(H,17,20)
InChIKeyHMBRVCRCVBWUIO-UHFFFAOYSA-N
MW310.47 g/mol
LogP2.10
Rot. Bonds8

About 2-carbamothioyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-ethylbutanamide

2-carbamothioyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-ethylbutanamide (PubChem CID 114536914) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is 2-carbamothioyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-ethylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-ethylbutanamide
PubChem CID114536914
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC Name2-carbamothioyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-ethylbutanamide
SMILESCCC(CC)(C(=O)NCCCn1nc(C)cc1C)C(N)=S
InChIInChI=1S/C15H26N4OS/c1-5-15(6-2,13(16)21)14(20)17-8-7-9-19-12(4)10-11(3)18-19/h10H,5-9H2,1-4H3,(H2,16,21)(H,17,20)
InChIKeyHMBRVCRCVBWUIO-UHFFFAOYSA-N
XLogP2.10
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 115737982
1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate
CID 115571558
2-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,3-dimethylbutanamide
CID 115750968
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 110914283
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
3-amino-5-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 114536108
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
CID 113363032
N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]acetamide
CID 115573473
6-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]hexanamide
CID 115597233
2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]propanamide
CID 114538986

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-ethylbutanamide?
The IUPAC name of 2-carbamothioyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-ethylbutanamide (CID 114536914) is 2-carbamothioyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-ethylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-ethylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-ethylbutanamide is CCC(CC)(C(=O)NCCCn1nc(C)cc1C)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-ethylbutanamide?
The InChIKey is HMBRVCRCVBWUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS/c1-5-15(6-2,13(16)21)14(20)17-8-7-9-19-12(4)10-11(3)18-19/h10H,5-9H2,1-4H3,(H2,16,21)(H,17,20).
What are the key properties of 2-carbamothioyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-ethylbutanamide?
2-carbamothioyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-ethylbutanamide has a molecular weight of 310.47 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-ethylbutanamide is sourced from PubChem (CID 114536914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).