1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-(3-methoxypropyl)thiourea

C12H21N5O2S — CID 2744197

IUPAC1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-(3-methoxypropyl)thiourea
SMILESCCn1nc(C)cc1C(=O)NNC(=S)NCCCOC
InChIInChI=1S/C12H21N5O2S/c1-4-17-10(8-9(2)16-17)11(18)14-15-12(20)13-6-5-7-19-3/h8H,4-7H2,1-3H3,(H,14,18)(H2,13,15,20)
InChIKeyKYBIENIOJCNQLH-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.36
Rot. Bonds6

About 1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-(3-methoxypropyl)thiourea

1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-(3-methoxypropyl)thiourea (PubChem CID 2744197) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-(3-methoxypropyl)thiourea
PubChem CID2744197
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Name1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-(3-methoxypropyl)thiourea
SMILESCCn1nc(C)cc1C(=O)NNC(=S)NCCCOC
InChIInChI=1S/C12H21N5O2S/c1-4-17-10(8-9(2)16-17)11(18)14-15-12(20)13-6-5-7-19-3/h8H,4-7H2,1-3H3,(H,14,18)(H2,13,15,20)
InChIKeyKYBIENIOJCNQLH-UHFFFAOYSA-N
XLogP0.36
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-(3-methoxypropyl)thiourea (CID 2744197) is 1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-(3-methoxypropyl)thiourea is CCn1nc(C)cc1C(=O)NNC(=S)NCCCOC.
What is the InChIKey of 1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-(3-methoxypropyl)thiourea?
The InChIKey is KYBIENIOJCNQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-4-17-10(8-9(2)16-17)11(18)14-15-12(20)13-6-5-7-19-3/h8H,4-7H2,1-3H3,(H,14,18)(H2,13,15,20).
What are the key properties of 1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-(3-methoxypropyl)thiourea?
1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-(3-methoxypropyl)thiourea has a molecular weight of 299.40 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 2744197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).