1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea

C15H22N2OS — CID 19675335

IUPAC1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea
SMILESCCC(NC(=S)NCC1CCCO1)c1ccccc1
InChIInChI=1S/C15H22N2OS/c1-2-14(12-7-4-3-5-8-12)17-15(19)16-11-13-9-6-10-18-13/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H2,16,17,19)
InChIKeyXPLJQFRZMILEJI-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.78
Rot. Bonds5

About 1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea

1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea (PubChem CID 19675335) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea
PubChem CID19675335
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea
SMILESCCC(NC(=S)NCC1CCCO1)c1ccccc1
InChIInChI=1S/C15H22N2OS/c1-2-14(12-7-4-3-5-8-12)17-15(19)16-11-13-9-6-10-18-13/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H2,16,17,19)
InChIKeyXPLJQFRZMILEJI-UHFFFAOYSA-N
XLogP2.78
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(S)-(4-methylphenyl)-phenylmethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8696676
1-[[(2S)-oxolan-2-yl]methyl]-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232926
1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea
CID 970172
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8676585
1-[1-(4-chlorophenyl)propyl]-3-(oxolan-2-ylmethyl)urea
CID 17182016
1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea
CID 7612932
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710
1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea
CID 71903145
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea
CID 9284064
N-[[(2R)-oxolan-2-yl]methyl]-2-[(S)-[(1R)-1-phenylpropyl]sulfinyl]acetamide
CID 124736028

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea (CID 19675335) is 1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea is CCC(NC(=S)NCC1CCCO1)c1ccccc1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea?
The InChIKey is XPLJQFRZMILEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-2-14(12-7-4-3-5-8-12)17-15(19)16-11-13-9-6-10-18-13/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H2,16,17,19).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea?
1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea has a molecular weight of 278.42 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea is sourced from PubChem (CID 19675335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).