[1-(oxan-4-yl)pyrazol-4-yl]thiourea

C9H14N4OS — CID 145069012

IUPAC[1-(oxan-4-yl)pyrazol-4-yl]thiourea
SMILESNC(=S)Nc1cnn(C2CCOCC2)c1
InChIInChI=1S/C9H14N4OS/c10-9(15)12-7-5-11-13(6-7)8-1-3-14-4-2-8/h5-6,8H,1-4H2,(H3,10,12,15)
InChIKeySNQVMRRCJOSDMJ-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.89
Rot. Bonds2

About [1-(oxan-4-yl)pyrazol-4-yl]thiourea

[1-(oxan-4-yl)pyrazol-4-yl]thiourea (PubChem CID 145069012) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is [1-(oxan-4-yl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name[1-(oxan-4-yl)pyrazol-4-yl]thiourea
PubChem CID145069012
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name[1-(oxan-4-yl)pyrazol-4-yl]thiourea
SMILESNC(=S)Nc1cnn(C2CCOCC2)c1
InChIInChI=1S/C9H14N4OS/c10-9(15)12-7-5-11-13(6-7)8-1-3-14-4-2-8/h5-6,8H,1-4H2,(H3,10,12,15)
InChIKeySNQVMRRCJOSDMJ-UHFFFAOYSA-N
XLogP0.89
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-(oxan-4-yl)pyrazol-4-yl]cyclopentanecarboxamide
CID 71810169
2,2,2-trifluoro-N-[1-(oxan-4-yl)pyrazol-4-yl]acetamide
CID 90597743
1-cyclopentyl-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
CID 90597838
(E)-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-oxobut-2-enoic acid
CID 122172610
1-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
CID 90597812
1-(2-methoxyethyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
CID 71810282
3,5-dimethoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide
CID 71810179
4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide
CID 90597657
N-[1-(oxan-4-yl)pyrazol-4-yl]methanesulfonamide
CID 71810286
1-benzyl-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
CID 90597826
N-[1-(oxolan-3-yl)pyrazol-4-yl]cyclobutanecarboxamide
CID 71810120
N-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]cyclopentanecarboxamide
CID 97428015

Frequently Asked Questions

What is the IUPAC name of [1-(oxan-4-yl)pyrazol-4-yl]thiourea?
The IUPAC name of [1-(oxan-4-yl)pyrazol-4-yl]thiourea (CID 145069012) is [1-(oxan-4-yl)pyrazol-4-yl]thiourea.
What is the SMILES notation for [1-(oxan-4-yl)pyrazol-4-yl]thiourea?
The canonical SMILES for [1-(oxan-4-yl)pyrazol-4-yl]thiourea is NC(=S)Nc1cnn(C2CCOCC2)c1.
What is the InChIKey of [1-(oxan-4-yl)pyrazol-4-yl]thiourea?
The InChIKey is SNQVMRRCJOSDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c10-9(15)12-7-5-11-13(6-7)8-1-3-14-4-2-8/h5-6,8H,1-4H2,(H3,10,12,15).
What are the key properties of [1-(oxan-4-yl)pyrazol-4-yl]thiourea?
[1-(oxan-4-yl)pyrazol-4-yl]thiourea has a molecular weight of 226.30 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxan-4-yl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 145069012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).