1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea

C14H15FN2OS — CID 2444352

IUPAC1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea
SMILESCN(Cc1ccc(F)cc1)C(=S)NCc1ccco1
InChIInChI=1S/C14H15FN2OS/c1-17(10-11-4-6-12(15)7-5-11)14(19)16-9-13-3-2-8-18-13/h2-8H,9-10H2,1H3,(H,16,19)
InChIKeyHOYOHRZFZBVCSQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.93
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea

1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea (PubChem CID 2444352) has the molecular formula C14H15FN2OS and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea
PubChem CID2444352
Molecular FormulaC14H15FN2OS
Molecular Weight278.35 g/mol
Exact Mass278.09
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea
SMILESCN(Cc1ccc(F)cc1)C(=S)NCc1ccco1
InChIInChI=1S/C14H15FN2OS/c1-17(10-11-4-6-12(15)7-5-11)14(19)16-9-13-3-2-8-18-13/h2-8H,9-10H2,1H3,(H,16,19)
InChIKeyHOYOHRZFZBVCSQ-UHFFFAOYSA-N
XLogP2.93
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_N(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787213
1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea
CID 8786011
2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111307329
1-[2-(4-fluorophenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 8618969
3-(furan-2-ylmethyl)-1,1-dipropylthiourea
CID 19653033
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292900
1,3-dibenzyl-1-methylthiourea
CID 3811555
1-(4-fluoroanilino)-3-(furan-2-ylmethyl)thiourea
CID 8669178
N-[(4-fluorophenyl)methyl]-N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]butanamide
CID 133213036
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 7944842
1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
CID 17388192
1-[(4-fluorophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
CID 115571016

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea (CID 2444352) is 1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea is CN(Cc1ccc(F)cc1)C(=S)NCc1ccco1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea?
The InChIKey is HOYOHRZFZBVCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2OS/c1-17(10-11-4-6-12(15)7-5-11)14(19)16-9-13-3-2-8-18-13/h2-8H,9-10H2,1H3,(H,16,19).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea?
1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea has a molecular weight of 278.35 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea is sourced from PubChem (CID 2444352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).