N-(cyclopentylideneamino)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C18H17F3N4OS — CID 21234186

IUPACN-(cyclopentylideneamino)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NN=C1CCCC1
InChIInChI=1S/C18H17F3N4OS/c19-18(20,21)15-10-14(12-6-2-1-3-7-12)22-17(23-15)27-11-16(26)25-24-13-8-4-5-9-13/h1-3,6-7,10H,4-5,8-9,11H2,(H,25,26)
InChIKeyBKMRBSIPRDZJNC-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.30
Rot. Bonds5

About N-(cyclopentylideneamino)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(cyclopentylideneamino)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 21234186) has the molecular formula C18H17F3N4OS and a molecular weight of 394.42 g/mol. Its IUPAC name is N-(cyclopentylideneamino)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(cyclopentylideneamino)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID21234186
Molecular FormulaC18H17F3N4OS
Molecular Weight394.42 g/mol
Exact Mass394.11
IUPAC NameN-(cyclopentylideneamino)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NN=C1CCCC1
InChIInChI=1S/C18H17F3N4OS/c19-18(20,21)15-10-14(12-6-2-1-3-7-12)22-17(23-15)27-11-16(26)25-24-13-8-4-5-9-13/h1-3,6-7,10H,4-5,8-9,11H2,(H,25,26)
InChIKeyBKMRBSIPRDZJNC-UHFFFAOYSA-N
XLogP4.30
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 3143654
N-(3,5-dimethylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1140912
N-(2-morpholin-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1140896
N,N-dimethyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 71296347
N-(3,4-dimethylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 2722048
N-(furan-2-ylmethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1140859
N-(3-chloro-4-fluorophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1140813
(cyclohexylideneamino) 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
CID 1146231
N-benzyl-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146100
N-(5-chloro-2-cyanophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21382890
1-(azepan-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1146196
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 1146210

Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylideneamino)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(cyclopentylideneamino)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 21234186) is N-(cyclopentylideneamino)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(cyclopentylideneamino)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(cyclopentylideneamino)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NN=C1CCCC1.
What is the InChIKey of N-(cyclopentylideneamino)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is BKMRBSIPRDZJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4OS/c19-18(20,21)15-10-14(12-6-2-1-3-7-12)22-17(23-15)27-11-16(26)25-24-13-8-4-5-9-13/h1-3,6-7,10H,4-5,8-9,11H2,(H,25,26).
What are the key properties of N-(cyclopentylideneamino)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(cyclopentylideneamino)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 394.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylideneamino)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 21234186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).