1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea

C14H19FN2OS — CID 16554021

IUPAC1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea
SMILESCN(Cc1cccc(F)c1)C(=S)NCC1CCCO1
InChIInChI=1S/C14H19FN2OS/c1-17(10-11-4-2-5-12(15)8-11)14(19)16-9-13-6-3-7-18-13/h2,4-5,8,13H,3,6-7,9-10H2,1H3,(H,16,19)
InChIKeyBCMJCRGYSDGQKC-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.31
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea

1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 16554021) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea
PubChem CID16554021
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea
SMILESCN(Cc1cccc(F)c1)C(=S)NCC1CCCO1
InChIInChI=1S/C14H19FN2OS/c1-17(10-11-4-2-5-12(15)8-11)14(19)16-9-13-6-3-7-18-13/h2,4-5,8,13H,3,6-7,9-10H2,1H3,(H,16,19)
InChIKeyBCMJCRGYSDGQKC-UHFFFAOYSA-N
XLogP2.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8786019
1-[(3-fluorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136641
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136643
3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide
CID 93329337
1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea
CID 8620096
3-[[(3-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N,N-dimethylbenzamide
CID 49435339
2-(3-fluorophenyl)-N-methyl-N-(oxolan-2-ylmethyl)acetamide
CID 110733180
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9054038
1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 19456198
1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8563848
1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea
CID 119064472
2-[(3-fluorophenyl)methylsulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94087831

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea (CID 16554021) is 1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea is CN(Cc1cccc(F)c1)C(=S)NCC1CCCO1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is BCMJCRGYSDGQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-17(10-11-4-2-5-12(15)8-11)14(19)16-9-13-6-3-7-18-13/h2,4-5,8,13H,3,6-7,9-10H2,1H3,(H,16,19).
What are the key properties of 1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea?
1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 282.38 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 16554021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).