3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea

C16H17FN2S2 — CID 8787196

IUPAC3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
SMILESCSc1ccc(CN(C)C(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C16H17FN2S2/c1-19(11-12-7-9-13(21-2)10-8-12)16(20)18-15-6-4-3-5-14(15)17/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyCCIHHHHSLPZORP-UHFFFAOYSA-N
MW320.46 g/mol
LogP4.38
Rot. Bonds4

About 3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea

3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea (PubChem CID 8787196) has the molecular formula C16H17FN2S2 and a molecular weight of 320.46 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
PubChem CID8787196
Molecular FormulaC16H17FN2S2
Molecular Weight320.46 g/mol
Exact Mass320.08
IUPAC Name3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
SMILESCSc1ccc(CN(C)C(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C16H17FN2S2/c1-19(11-12-7-9-13(21-2)10-8-12)16(20)18-15-6-4-3-5-14(15)17/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyCCIHHHHSLPZORP-UHFFFAOYSA-N
XLogP4.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 54.38
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

3-(2-fluorophenyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 8530785
3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787170
N-(2-fluorophenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 46801756
3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8682917
3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787224
3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787206
1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea
CID 8682932
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-fluorophenyl)-1-methylthiourea
CID 9097337
1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1-methylthiourea
CID 8565189
3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787213
1-[2-(4-fluorophenoxy)ethyl]-3-(2-fluorophenyl)-1-methylthiourea
CID 9241386
3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683472

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
The IUPAC name of 3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea (CID 8787196) is 3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea.
What is the SMILES notation for 3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
The canonical SMILES for 3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea is CSc1ccc(CN(C)C(=S)Nc2ccccc2F)cc1.
What is the InChIKey of 3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
The InChIKey is CCIHHHHSLPZORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S2/c1-19(11-12-7-9-13(21-2)10-8-12)16(20)18-15-6-4-3-5-14(15)17/h3-10H,11H2,1-2H3,(H,18,20).
What are the key properties of 3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea has a molecular weight of 320.46 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea is sourced from PubChem (CID 8787196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).