1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea

C13H20BrN5O2S — CID 2956251

IUPAC1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1nn(CC(=O)NNC(=S)NCC2CCCO2)c(C)c1Br
InChIInChI=1S/C13H20BrN5O2S/c1-8-12(14)9(2)19(18-8)7-11(20)16-17-13(22)15-6-10-4-3-5-21-10/h10H,3-7H2,1-2H3,(H,16,20)(H2,15,17,22)
InChIKeyXGPRAJVTPDXQQN-UHFFFAOYSA-N
MW390.31 g/mol
LogP0.94
Rot. Bonds4

About 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea

1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 2956251) has the molecular formula C13H20BrN5O2S and a molecular weight of 390.31 g/mol. Its IUPAC name is 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID2956251
Molecular FormulaC13H20BrN5O2S
Molecular Weight390.31 g/mol
Exact Mass389.05
IUPAC Name1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1nn(CC(=O)NNC(=S)NCC2CCCO2)c(C)c1Br
InChIInChI=1S/C13H20BrN5O2S/c1-8-12(14)9(2)19(18-8)7-11(20)16-17-13(22)15-6-10-4-3-5-21-10/h10H,3-7H2,1-2H3,(H,16,20)(H2,15,17,22)
InChIKeyXGPRAJVTPDXQQN-UHFFFAOYSA-N
XLogP0.94
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea (CID 2956251) is 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea is Cc1nn(CC(=O)NNC(=S)NCC2CCCO2)c(C)c1Br.
What is the InChIKey of 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is XGPRAJVTPDXQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN5O2S/c1-8-12(14)9(2)19(18-8)7-11(20)16-17-13(22)15-6-10-4-3-5-21-10/h10H,3-7H2,1-2H3,(H,16,20)(H2,15,17,22).
What are the key properties of 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 390.31 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 2956251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).