1-ethyl-3-[(E)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]thiourea

C8H13N5S — CID 137275714

IUPAC1-ethyl-3-[(E)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1cc(C)[nH]n1
InChIInChI=1S/C8H13N5S/c1-3-9-8(14)13-10-5-7-4-6(2)11-12-7/h4-5H,3H2,1-2H3,(H,11,12)(H2,9,13,14)/b10-5+
InChIKeyCIMXPFNBTQUBFP-BJMVGYQFSA-N
MW211.29 g/mol
LogP0.54
Rot. Bonds3

About 1-ethyl-3-[(E)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]thiourea

1-ethyl-3-[(E)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]thiourea (PubChem CID 137275714) has the molecular formula C8H13N5S and a molecular weight of 211.29 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]thiourea
PubChem CID137275714
Molecular FormulaC8H13N5S
Molecular Weight211.29 g/mol
Exact Mass211.09
IUPAC Name1-ethyl-3-[(E)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1cc(C)[nH]n1
InChIInChI=1S/C8H13N5S/c1-3-9-8(14)13-10-5-7-4-6(2)11-12-7/h4-5H,3H2,1-2H3,(H,11,12)(H2,9,13,14)/b10-5+
InChIKeyCIMXPFNBTQUBFP-BJMVGYQFSA-N
XLogP0.54
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]thiourea (CID 137275714) is 1-ethyl-3-[(E)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]thiourea is CCNC(=S)N/N=C/c1cc(C)[nH]n1.
What is the InChIKey of 1-ethyl-3-[(E)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]thiourea?
The InChIKey is CIMXPFNBTQUBFP-BJMVGYQFSA-N. The full InChI is InChI=1S/C8H13N5S/c1-3-9-8(14)13-10-5-7-4-6(2)11-12-7/h4-5H,3H2,1-2H3,(H,11,12)(H2,9,13,14)/b10-5+.
What are the key properties of 1-ethyl-3-[(E)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]thiourea?
1-ethyl-3-[(E)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]thiourea has a molecular weight of 211.29 g/mol, XLogP of 0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 137275714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).