1-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)-1-methylthiourea

C12H17FN2OS — CID 115587822

IUPAC1-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)-1-methylthiourea
SMILESCOCC(C)NC(=S)N(C)c1ccc(F)cc1
InChIInChI=1S/C12H17FN2OS/c1-9(8-16-3)14-12(17)15(2)11-6-4-10(13)5-7-11/h4-7,9H,8H2,1-3H3,(H,14,17)
InChIKeyNGTHROUJVQMWIN-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.17
Rot. Bonds4

About 1-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)-1-methylthiourea

1-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)-1-methylthiourea (PubChem CID 115587822) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)-1-methylthiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)-1-methylthiourea
PubChem CID115587822
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC Name1-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)-1-methylthiourea
SMILESCOCC(C)NC(=S)N(C)c1ccc(F)cc1
InChIInChI=1S/C12H17FN2OS/c1-9(8-16-3)14-12(17)15(2)11-6-4-10(13)5-7-11/h4-7,9H,8H2,1-3H3,(H,14,17)
InChIKeyNGTHROUJVQMWIN-UHFFFAOYSA-N
XLogP2.17
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)-1-methylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluoro-N-methylanilino)-N-(1-methoxypropan-2-ylcarbamoyl)acetamide
CID 87014830
4-(dimethylamino)-N-(1-methoxypropan-2-yl)benzamide
CID 2904147
3-(4-fluorophenyl)sulfanyl-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 94811265
3-(1-methoxypropan-2-yl)-1-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 115570922
3-(1-methoxypropan-2-yl)-1-methyl-1-pentan-2-ylthiourea
CID 115580720
1-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9478525
2-[4-(4-fluorobenzoyl)phenoxy]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7795155
1-N-(1-methoxypropan-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 62534120
1-(4-fluorophenyl)-1-methyl-3-propan-2-ylurea
CID 115588406
N-(4-fluorophenyl)-N-methylcarbamothioyl chloride
CID 2759123
2-[[(R)-(4-fluorophenyl)-(4-methoxyphenyl)methyl]amino]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 52758463
N-(4-fluorophenyl)-N-methyl-3-(2-methylpropoxy)propanamide
CID 87027884

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)-1-methylthiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)-1-methylthiourea (CID 115587822) is 1-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)-1-methylthiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)-1-methylthiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)-1-methylthiourea is COCC(C)NC(=S)N(C)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)-1-methylthiourea?
The InChIKey is NGTHROUJVQMWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2OS/c1-9(8-16-3)14-12(17)15(2)11-6-4-10(13)5-7-11/h4-7,9H,8H2,1-3H3,(H,14,17).
What are the key properties of 1-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)-1-methylthiourea?
1-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)-1-methylthiourea has a molecular weight of 256.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)-1-methylthiourea is sourced from PubChem (CID 115587822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).