4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide

C12H15F3N2OS — CID 43138605

IUPAC4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
SMILESCOCC(C)Nc1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2OS/c1-7(6-18-2)17-8-3-4-9(11(16)19)10(5-8)12(13,14)15/h3-5,7,17H,6H2,1-2H3,(H2,16,19)
InChIKeyVFQPZEIHGNFVME-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.79
Rot. Bonds5

About 4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide

4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43138605) has the molecular formula C12H15F3N2OS and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID43138605
Molecular FormulaC12H15F3N2OS
Molecular Weight292.33 g/mol
Exact Mass292.09
IUPAC Name4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
SMILESCOCC(C)Nc1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2OS/c1-7(6-18-2)17-8-3-4-9(11(16)19)10(5-8)12(13,14)15/h3-5,7,17H,6H2,1-2H3,(H2,16,19)
InChIKeyVFQPZEIHGNFVME-UHFFFAOYSA-N
XLogP2.79
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide
CID 115367760
4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320770
4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43533580
4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid
CID 64605960
2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 61467852
4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 65483001
4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320764
4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 82938869
4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320804
4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320786
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 65483189
1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea
CID 115576135

Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide (CID 43138605) is 4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide is COCC(C)Nc1ccc(C(N)=S)c(C(F)(F)F)c1.
What is the InChIKey of 4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is VFQPZEIHGNFVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2OS/c1-7(6-18-2)17-8-3-4-9(11(16)19)10(5-8)12(13,14)15/h3-5,7,17H,6H2,1-2H3,(H2,16,19).
What are the key properties of 4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide?
4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 292.33 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43138605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).