2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide

C15H19F3N2S — CID 79361318

IUPAC2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCC1(C)C(Nc2ccc(C(F)(F)F)cc2C(N)=S)C1(C)C
InChIInChI=1S/C15H19F3N2S/c1-13(2)12(14(13,3)4)20-10-6-5-8(15(16,17)18)7-9(10)11(19)21/h5-7,12,20H,1-4H3,(H2,19,21)
InChIKeyDVNSNQMWNOXOPE-UHFFFAOYSA-N
MW316.39 g/mol
LogP4.19
Rot. Bonds3

About 2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide

2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 79361318) has the molecular formula C15H19F3N2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID79361318
Molecular FormulaC15H19F3N2S
Molecular Weight316.39 g/mol
Exact Mass316.12
IUPAC Name2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
SMILESCC1(C)C(Nc2ccc(C(F)(F)F)cc2C(N)=S)C1(C)C
InChIInChI=1S/C15H19F3N2S/c1-13(2)12(14(13,3)4)20-10-6-5-8(15(16,17)18)7-9(10)11(19)21/h5-7,12,20H,1-4H3,(H2,19,21)
InChIKeyDVNSNQMWNOXOPE-UHFFFAOYSA-N
XLogP4.19
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 54.19
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

2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 114546691
2-[(3-methylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 114546656
2-[(2-hydroxycyclohexyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 62361318
2-[(2-methoxycyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 62087178
2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 106256382
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 112556231
2-[(2-oxopiperidin-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 62093477
2-(ethylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 114808520
2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 106292938
2-(cyclopropylsulfamoylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 114808524
ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate
CID 60810513
2-[2-(methanesulfonamido)ethylamino]-5-(trifluoromethyl)benzenecarbothioamide
CID 43546238

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide (CID 79361318) is 2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide is CC1(C)C(Nc2ccc(C(F)(F)F)cc2C(N)=S)C1(C)C.
What is the InChIKey of 2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is DVNSNQMWNOXOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2S/c1-13(2)12(14(13,3)4)20-10-6-5-8(15(16,17)18)7-9(10)11(19)21/h5-7,12,20H,1-4H3,(H2,19,21).
What are the key properties of 2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide?
2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 316.39 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 79361318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).