1-[(1-methylpyrazole-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea

C11H17N5O2S — CID 4766346

IUPAC1-[(1-methylpyrazole-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCn1ccc(C(=O)NNC(=S)NCC2CCCO2)n1
InChIInChI=1S/C11H17N5O2S/c1-16-5-4-9(15-16)10(17)13-14-11(19)12-7-8-3-2-6-18-8/h4-5,8H,2-3,6-7H2,1H3,(H,13,17)(H2,12,14,19)
InChIKeyQEURJXGWTPNLNT-UHFFFAOYSA-N
MW283.36 g/mol
LogP-0.29
Rot. Bonds3

About 1-[(1-methylpyrazole-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea

1-[(1-methylpyrazole-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 4766346) has the molecular formula C11H17N5O2S and a molecular weight of 283.36 g/mol. Its IUPAC name is 1-[(1-methylpyrazole-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(1-methylpyrazole-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID4766346
Molecular FormulaC11H17N5O2S
Molecular Weight283.36 g/mol
Exact Mass283.11
IUPAC Name1-[(1-methylpyrazole-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCn1ccc(C(=O)NNC(=S)NCC2CCCO2)n1
InChIInChI=1S/C11H17N5O2S/c1-16-5-4-9(15-16)10(17)13-14-11(19)12-7-8-3-2-6-18-8/h4-5,8H,2-3,6-7H2,1H3,(H,13,17)(H2,12,14,19)
InChIKeyQEURJXGWTPNLNT-UHFFFAOYSA-N
XLogP-0.29
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 5-0.29
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-[(1-methylpyrazole-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(1-methylpyrazole-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea (CID 4766346) is 1-[(1-methylpyrazole-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(1-methylpyrazole-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(1-methylpyrazole-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea is Cn1ccc(C(=O)NNC(=S)NCC2CCCO2)n1.
What is the InChIKey of 1-[(1-methylpyrazole-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is QEURJXGWTPNLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2S/c1-16-5-4-9(15-16)10(17)13-14-11(19)12-7-8-3-2-6-18-8/h4-5,8H,2-3,6-7H2,1H3,(H,13,17)(H2,12,14,19).
What are the key properties of 1-[(1-methylpyrazole-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(1-methylpyrazole-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 283.36 g/mol, XLogP of -0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazole-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4766346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).