1-(2,3-dihydro-1H-inden-2-yl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea

C19H21N5OS — CID 4626703

IUPAC1-(2,3-dihydro-1H-inden-2-yl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea
SMILESCc1noc(C)c1Cn1cc(NC(=S)NC2Cc3ccccc3C2)cn1
InChIInChI=1S/C19H21N5OS/c1-12-18(13(2)25-23-12)11-24-10-17(9-20-24)22-19(26)21-16-7-14-5-3-4-6-15(14)8-16/h3-6,9-10,16H,7-8,11H2,1-2H3,(H2,21,22,26)
InChIKeyKWGSBDPIBLZJHA-UHFFFAOYSA-N
MW367.48 g/mol
LogP2.99
Rot. Bonds4

About 1-(2,3-dihydro-1H-inden-2-yl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea

1-(2,3-dihydro-1H-inden-2-yl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea (PubChem CID 4626703) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-2-yl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-2-yl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea
PubChem CID4626703
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name1-(2,3-dihydro-1H-inden-2-yl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea
SMILESCc1noc(C)c1Cn1cc(NC(=S)NC2Cc3ccccc3C2)cn1
InChIInChI=1S/C19H21N5OS/c1-12-18(13(2)25-23-12)11-24-10-17(9-20-24)22-19(26)21-16-7-14-5-3-4-6-15(14)8-16/h3-6,9-10,16H,7-8,11H2,1-2H3,(H2,21,22,26)
InChIKeyKWGSBDPIBLZJHA-UHFFFAOYSA-N
XLogP2.99
TPSA67.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea (CID 4626703) is 1-(2,3-dihydro-1H-inden-2-yl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-2-yl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-2-yl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea is Cc1noc(C)c1Cn1cc(NC(=S)NC2Cc3ccccc3C2)cn1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-2-yl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is KWGSBDPIBLZJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-12-18(13(2)25-23-12)11-24-10-17(9-20-24)22-19(26)21-16-7-14-5-3-4-6-15(14)8-16/h3-6,9-10,16H,7-8,11H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-(2,3-dihydro-1H-inden-2-yl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea?
1-(2,3-dihydro-1H-inden-2-yl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 367.48 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-2-yl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 4626703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).