1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea

C13H17F3N2OS — CID 115576135

IUPAC1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea
SMILESCOCC(C)NC(=S)Nc1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2OS/c1-8-4-5-10(6-11(8)13(14,15)16)18-12(20)17-9(2)7-19-3/h4-6,9H,7H2,1-3H3,(H2,17,18,20)
InChIKeyHUZRHKRIPIDWMN-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.34
Rot. Bonds4

About 1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea

1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea (PubChem CID 115576135) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea
PubChem CID115576135
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea
SMILESCOCC(C)NC(=S)Nc1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2OS/c1-8-4-5-10(6-11(8)13(14,15)16)18-12(20)17-9(2)7-19-3/h4-6,9H,7H2,1-3H3,(H2,17,18,20)
InChIKeyHUZRHKRIPIDWMN-UHFFFAOYSA-N
XLogP3.34
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 115570489
1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 8900458
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 133217145
1-(3-cyano-4-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115609918
1-amino-2-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]guanidine
CID 116514677
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3,4-dimethylphenyl)thiourea
CID 100752144
1-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 113224049
1-(3,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115570487
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 96518172
1-(1-methoxypropan-2-yl)-3-(4-methylsulfonylphenyl)thiourea
CID 116507292
4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138605
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenoxy)propan-2-yl]thiourea
CID 133154738

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea (CID 115576135) is 1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea is COCC(C)NC(=S)Nc1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is HUZRHKRIPIDWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-8-4-5-10(6-11(8)13(14,15)16)18-12(20)17-9(2)7-19-3/h4-6,9H,7H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea?
1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 306.35 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 115576135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).