1-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-ethylpyrazole-4-carbonyl)amino]thiourea

C13H19N7OS — CID 4777220

IUPAC1-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-ethylpyrazole-4-carbonyl)amino]thiourea
SMILESCCn1cc(C(=O)NNC(=S)Nc2cnn(CC)c2C)cn1
InChIInChI=1S/C13H19N7OS/c1-4-19-8-10(6-14-19)12(21)17-18-13(22)16-11-7-15-20(5-2)9(11)3/h6-8H,4-5H2,1-3H3,(H,17,21)(H2,16,18,22)
InChIKeyDJFSCMKJAZLZKK-UHFFFAOYSA-N
MW321.41 g/mol
LogP1.06
Rot. Bonds4

About 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-ethylpyrazole-4-carbonyl)amino]thiourea

1-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-ethylpyrazole-4-carbonyl)amino]thiourea (PubChem CID 4777220) has the molecular formula C13H19N7OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-ethylpyrazole-4-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-ethylpyrazole-4-carbonyl)amino]thiourea
PubChem CID4777220
Molecular FormulaC13H19N7OS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC Name1-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-ethylpyrazole-4-carbonyl)amino]thiourea
SMILESCCn1cc(C(=O)NNC(=S)Nc2cnn(CC)c2C)cn1
InChIInChI=1S/C13H19N7OS/c1-4-19-8-10(6-14-19)12(21)17-18-13(22)16-11-7-15-20(5-2)9(11)3/h6-8H,4-5H2,1-3H3,(H,17,21)(H2,16,18,22)
InChIKeyDJFSCMKJAZLZKK-UHFFFAOYSA-N
XLogP1.06
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-ethylpyrazole-4-carbonyl)amino]thiourea?
The IUPAC name of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-ethylpyrazole-4-carbonyl)amino]thiourea (CID 4777220) is 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-ethylpyrazole-4-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-ethylpyrazole-4-carbonyl)amino]thiourea?
The canonical SMILES for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-ethylpyrazole-4-carbonyl)amino]thiourea is CCn1cc(C(=O)NNC(=S)Nc2cnn(CC)c2C)cn1.
What is the InChIKey of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-ethylpyrazole-4-carbonyl)amino]thiourea?
The InChIKey is DJFSCMKJAZLZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7OS/c1-4-19-8-10(6-14-19)12(21)17-18-13(22)16-11-7-15-20(5-2)9(11)3/h6-8H,4-5H2,1-3H3,(H,17,21)(H2,16,18,22).
What are the key properties of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-ethylpyrazole-4-carbonyl)amino]thiourea?
1-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-ethylpyrazole-4-carbonyl)amino]thiourea has a molecular weight of 321.41 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-ethylpyrazole-4-carbonyl)amino]thiourea is sourced from PubChem (CID 4777220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).