1-[(4-fluorophenyl)methyl]-1-methyl-3-propan-2-ylthiourea

C12H17FN2S — CID 115571016

IUPAC1-[(4-fluorophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C12H17FN2S/c1-9(2)14-12(16)15(3)8-10-4-6-11(13)7-5-10/h4-7,9H,8H2,1-3H3,(H,14,16)
InChIKeyJUSSGNGTOAQGMW-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.54
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-1-methyl-3-propan-2-ylthiourea

1-[(4-fluorophenyl)methyl]-1-methyl-3-propan-2-ylthiourea (PubChem CID 115571016) has the molecular formula C12H17FN2S and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-methyl-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
PubChem CID115571016
Molecular FormulaC12H17FN2S
Molecular Weight240.35 g/mol
Exact Mass240.11
IUPAC Name1-[(4-fluorophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C12H17FN2S/c1-9(2)14-12(16)15(3)8-10-4-6-11(13)7-5-10/h4-7,9H,8H2,1-3H3,(H,14,16)
InChIKeyJUSSGNGTOAQGMW-UHFFFAOYSA-N
XLogP2.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
CID 115589435
3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683472
(2R)-2-amino-N-[(4-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119268141
1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
CID 115579207
N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-sulfanylbutanamide
CID 107024227
1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea
CID 2444352
3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683458
(2R)-N-[(4-fluorophenyl)methyl]-N-methyl-2-phenylpropanamide
CID 124598211
2-[ethyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylacetamide
CID 78791314
2-amino-N-[(4-fluorophenyl)methyl]-N,4-dimethylpentanamide;hydrochloride
CID 71756991
2-[[2-(4-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132656209
4-fluoro-N-[3-methyl-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
CID 42904951

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1-methyl-3-propan-2-ylthiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-methyl-3-propan-2-ylthiourea (CID 115571016) is 1-[(4-fluorophenyl)methyl]-1-methyl-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-methyl-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-methyl-3-propan-2-ylthiourea is CC(C)NC(=S)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-methyl-3-propan-2-ylthiourea?
The InChIKey is JUSSGNGTOAQGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2S/c1-9(2)14-12(16)15(3)8-10-4-6-11(13)7-5-10/h4-7,9H,8H2,1-3H3,(H,14,16).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1-methyl-3-propan-2-ylthiourea?
1-[(4-fluorophenyl)methyl]-1-methyl-3-propan-2-ylthiourea has a molecular weight of 240.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1-methyl-3-propan-2-ylthiourea is sourced from PubChem (CID 115571016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).