3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea

C13H16F2N2OS — CID 8770320

IUPAC3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=S)NC1CC1
InChIInChI=1S/C13H16F2N2OS/c1-17(13(19)16-10-4-5-10)8-9-2-6-11(7-3-9)18-12(14)15/h2-3,6-7,10,12H,4-5,8H2,1H3,(H,16,19)
InChIKeyCTIGFELLMZWGMX-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.76
Rot. Bonds5

About 3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea

3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea (PubChem CID 8770320) has the molecular formula C13H16F2N2OS and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea
PubChem CID8770320
Molecular FormulaC13H16F2N2OS
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=S)NC1CC1
InChIInChI=1S/C13H16F2N2OS/c1-17(13(19)16-10-4-5-10)8-9-2-6-11(7-3-9)18-12(14)15/h2-3,6-7,10,12H,4-5,8H2,1H3,(H,16,19)
InChIKeyCTIGFELLMZWGMX-UHFFFAOYSA-N
XLogP2.76
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-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

3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea
CID 8680660
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea
CID 8770326
3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787224
4-(cyclopropylcarbamoylamino)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbenzamide
CID 39913342
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea
CID 8681227
1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
CID 2455590
2-amino-2-cyclopropyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 60938157
1-benzyl-3-cyclopentyl-1-methylthiourea
CID 116507158
2-(cyclopropylmethylamino)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride
CID 119681823
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methoxy-N-methylpropanamide
CID 115587549
2-cyclohexyloxy-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 87000610
1-[[4-(difluoromethoxy)phenyl]methyl]-2-ethyl-1-methylguanidine;hydroiodide
CID 111288010

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea?
The IUPAC name of 3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea (CID 8770320) is 3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea.
What is the SMILES notation for 3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea?
The canonical SMILES for 3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea is CN(Cc1ccc(OC(F)F)cc1)C(=S)NC1CC1.
What is the InChIKey of 3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea?
The InChIKey is CTIGFELLMZWGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2OS/c1-17(13(19)16-10-4-5-10)8-9-2-6-11(7-3-9)18-12(14)15/h2-3,6-7,10,12H,4-5,8H2,1H3,(H,16,19).
What are the key properties of 3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea?
3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea has a molecular weight of 286.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea is sourced from PubChem (CID 8770320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).