[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thiourea

C8H13N5OS — CID 66120897

IUPAC[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thiourea
SMILESCCn1nc(C)cc1C(=O)NNC(N)=S
InChIInChI=1S/C8H13N5OS/c1-3-13-6(4-5(2)12-13)7(14)10-11-8(9)15/h4H,3H2,1-2H3,(H,10,14)(H3,9,11,15)
InChIKeyNAXWWIHYWOWPJS-UHFFFAOYSA-N
MW227.29 g/mol
LogP-0.31
Rot. Bonds2

About [(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thiourea

[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thiourea (PubChem CID 66120897) has the molecular formula C8H13N5OS and a molecular weight of 227.29 g/mol. Its IUPAC name is [(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thiourea
PubChem CID66120897
Molecular FormulaC8H13N5OS
Molecular Weight227.29 g/mol
Exact Mass227.08
IUPAC Name[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thiourea
SMILESCCn1nc(C)cc1C(=O)NNC(N)=S
InChIInChI=1S/C8H13N5OS/c1-3-13-6(4-5(2)12-13)7(14)10-11-8(9)15/h4H,3H2,1-2H3,(H,10,14)(H3,9,11,15)
InChIKeyNAXWWIHYWOWPJS-UHFFFAOYSA-N
XLogP-0.31
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propanoate
CID 66122439
N-[(4-carbamothioylphenyl)methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66126547
N-(2-amino-2-hydroxyiminoethyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 77113156
N-(1-aminobutan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66121273
N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 77113147
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66126538
N-(3-carbamothioyl-4-fluorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66129104
N-(3-amino-3-hydroxyiminopropyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 77113224
2-ethyl-N-[(2R)-1-hydroxybutan-2-yl]-5-methylpyrazole-3-carboxamide
CID 103919961
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbutanoate
CID 62732888
aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 127002241
3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid
CID 113415859

Frequently Asked Questions

What is the IUPAC name of [(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thiourea?
The IUPAC name of [(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thiourea (CID 66120897) is [(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thiourea.
What is the SMILES notation for [(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thiourea?
The canonical SMILES for [(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thiourea is CCn1nc(C)cc1C(=O)NNC(N)=S.
What is the InChIKey of [(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thiourea?
The InChIKey is NAXWWIHYWOWPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5OS/c1-3-13-6(4-5(2)12-13)7(14)10-11-8(9)15/h4H,3H2,1-2H3,(H,10,14)(H3,9,11,15).
What are the key properties of [(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thiourea?
[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thiourea has a molecular weight of 227.29 g/mol, XLogP of -0.31, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thiourea is sourced from PubChem (CID 66120897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).