1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(4-methylpyrazol-1-yl)acetyl]amino]thiourea

C13H19N7OS — CID 4777069

IUPAC1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(4-methylpyrazol-1-yl)acetyl]amino]thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)Cn2cc(C)cn2)c1C
InChIInChI=1S/C13H19N7OS/c1-4-20-10(3)11(6-15-20)16-13(22)18-17-12(21)8-19-7-9(2)5-14-19/h5-7H,4,8H2,1-3H3,(H,17,21)(H2,16,18,22)
InChIKeyFYJMJKOYQXWPRE-UHFFFAOYSA-N
MW321.41 g/mol
LogP0.73
Rot. Bonds4

About 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(4-methylpyrazol-1-yl)acetyl]amino]thiourea

1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(4-methylpyrazol-1-yl)acetyl]amino]thiourea (PubChem CID 4777069) 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-[[2-(4-methylpyrazol-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(4-methylpyrazol-1-yl)acetyl]amino]thiourea
PubChem CID4777069
Molecular FormulaC13H19N7OS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC Name1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(4-methylpyrazol-1-yl)acetyl]amino]thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)Cn2cc(C)cn2)c1C
InChIInChI=1S/C13H19N7OS/c1-4-20-10(3)11(6-15-20)16-13(22)18-17-12(21)8-19-7-9(2)5-14-19/h5-7H,4,8H2,1-3H3,(H,17,21)(H2,16,18,22)
InChIKeyFYJMJKOYQXWPRE-UHFFFAOYSA-N
XLogP0.73
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 ≤ 50.73
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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Related Compounds

CID 1231820
CID 1231820
CID 4775098
CID 4775098
CID 4777057
CID 4777057
CID 4777138
CID 4777138
CID 4777356
CID 4777356
CID 45928649
CID 45928649
CID 45928651
CID 45928651
CID 166473842
CID 166473842
CID 3461296
CID 3461296
CID 4765254
CID 4765254
CID 4774937
CID 4774937
CID 4775048
CID 4775048

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(4-methylpyrazol-1-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(4-methylpyrazol-1-yl)acetyl]amino]thiourea (CID 4777069) is 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(4-methylpyrazol-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(4-methylpyrazol-1-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(4-methylpyrazol-1-yl)acetyl]amino]thiourea is CCn1ncc(NC(=S)NNC(=O)Cn2cc(C)cn2)c1C.
What is the InChIKey of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(4-methylpyrazol-1-yl)acetyl]amino]thiourea?
The InChIKey is FYJMJKOYQXWPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7OS/c1-4-20-10(3)11(6-15-20)16-13(22)18-17-12(21)8-19-7-9(2)5-14-19/h5-7H,4,8H2,1-3H3,(H,17,21)(H2,16,18,22).
What are the key properties of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(4-methylpyrazol-1-yl)acetyl]amino]thiourea?
1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[2-(4-methylpyrazol-1-yl)acetyl]amino]thiourea has a molecular weight of 321.41 g/mol, XLogP of 0.73, 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-[[2-(4-methylpyrazol-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 4777069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).