1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C13H22N4OS — CID 51389873

IUPAC1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccn(CCCNC(=S)NC[C@H]2CCCO2)n1
InChIInChI=1S/C13H22N4OS/c1-11-5-8-17(16-11)7-3-6-14-13(19)15-10-12-4-2-9-18-12/h5,8,12H,2-4,6-7,9-10H2,1H3,(H2,14,15,19)/t12-/m1/s1
InChIKeyIVOPLZWUBALHRH-GFCCVEGCSA-N
MW282.41 g/mol
LogP1.22
Rot. Bonds6

About 1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 51389873) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID51389873
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccn(CCCNC(=S)NC[C@H]2CCCO2)n1
InChIInChI=1S/C13H22N4OS/c1-11-5-8-17(16-11)7-3-6-14-13(19)15-10-12-4-2-9-18-12/h5,8,12H,2-4,6-7,9-10H2,1H3,(H2,14,15,19)/t12-/m1/s1
InChIKeyIVOPLZWUBALHRH-GFCCVEGCSA-N
XLogP1.22
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-chloropyrazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)thiourea
CID 19573140
1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
CID 8669320
1-dodecyl-3-(oxolan-2-ylmethyl)thiourea
CID 19651400
N-[3-(3-methylpyrazol-1-yl)propyl]cyclohexanecarboxamide
CID 19323903
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27450952
1-butyl-3-(oxan-2-ylmethyl)thiourea
CID 115593173
1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 8538626
1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea
CID 2970552
1-(oxan-2-ylmethyl)-3-propylthiourea
CID 115593169
N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide
CID 8790889
2-methyl-1-(oxolan-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111136571

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 51389873) is 1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is Cc1ccn(CCCNC(=S)NC[C@H]2CCCO2)n1.
What is the InChIKey of 1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is IVOPLZWUBALHRH-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-11-5-8-17(16-11)7-3-6-14-13(19)15-10-12-4-2-9-18-12/h5,8,12H,2-4,6-7,9-10H2,1H3,(H2,14,15,19)/t12-/m1/s1.
What are the key properties of 1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 282.41 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 51389873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).