3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide

C11H18N4OS — CID 106035269

IUPAC3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
SMILESCc1c(CNC(=O)C(C)(C)C(N)=S)cnn1C
InChIInChI=1S/C11H18N4OS/c1-7-8(6-14-15(7)4)5-13-10(16)11(2,3)9(12)17/h6H,5H2,1-4H3,(H2,12,17)(H,13,16)
InChIKeyQRWKNIRLHWGSGQ-UHFFFAOYSA-N
MW254.36 g/mol
LogP0.66
Rot. Bonds4

About 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide

3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide (PubChem CID 106035269) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
PubChem CID106035269
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
SMILESCc1c(CNC(=O)C(C)(C)C(N)=S)cnn1C
InChIInChI=1S/C11H18N4OS/c1-7-8(6-14-15(7)4)5-13-10(16)11(2,3)9(12)17/h6H,5H2,1-4H3,(H2,12,17)(H,13,16)
InChIKeyQRWKNIRLHWGSGQ-UHFFFAOYSA-N
XLogP0.66
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,5-dimethylpyrazol-4-yl)methylthiourea
CID 106032933
2-[(1,5-dimethylpyrazol-4-yl)methylamino]ethylurea
CID 83110053
tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-2-ethylbutanoate
CID 126835673
2-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methylbutanamide
CID 106035313
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-hydroxyiminopropanamide
CID 106041077
1-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
CID 106035310
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,3-dimethylbut-1-en-2-amine
CID 118118791
N-(2-aminoethyl)-N'-[(1,5-dimethylpyrazol-4-yl)methyl]oxamide
CID 106033656
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4,4-trimethylpent-2-enamide
CID 126801316
5-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyridine-2-carboxamide
CID 106035328
N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide
CID 106033545
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylbutanamide
CID 106047225

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide (CID 106035269) is 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide is Cc1c(CNC(=O)C(C)(C)C(N)=S)cnn1C.
What is the InChIKey of 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide?
The InChIKey is QRWKNIRLHWGSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-7-8(6-14-15(7)4)5-13-10(16)11(2,3)9(12)17/h6H,5H2,1-4H3,(H2,12,17)(H,13,16).
What are the key properties of 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide?
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide has a molecular weight of 254.36 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 106035269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).