(1E)-1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea

C18H21F3N4O2S2 — CID 146618594

IUPAC(1E)-1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCc1c(C(F)(F)F)nc2c(c1NC(=O)/N=S(/N)c1cc(C(C)(C)O)cs1)CCC2
InChIInChI=1S/C18H21F3N4O2S2/c1-9-14(11-5-4-6-12(11)23-15(9)18(19,20)21)24-16(26)25-29(22)13-7-10(8-28-13)17(2,3)27/h7-8,27H,4-6H2,1-3H3,(H3,22,23,24,25,26)
InChIKeyIVBWHLPKQODCMI-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.45
Rot. Bonds3

About (1E)-1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea

(1E)-1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (PubChem CID 146618594) has the molecular formula C18H21F3N4O2S2 and a molecular weight of 446.52 g/mol. Its IUPAC name is (1E)-1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.

Molecular Properties

Compound Name(1E)-1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
PubChem CID146618594
Molecular FormulaC18H21F3N4O2S2
Molecular Weight446.52 g/mol
Exact Mass446.11
IUPAC Name(1E)-1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCc1c(C(F)(F)F)nc2c(c1NC(=O)/N=S(/N)c1cc(C(C)(C)O)cs1)CCC2
InChIInChI=1S/C18H21F3N4O2S2/c1-9-14(11-5-4-6-12(11)23-15(9)18(19,20)21)24-16(26)25-29(22)13-7-10(8-28-13)17(2,3)27/h7-8,27H,4-6H2,1-3H3,(H3,22,23,24,25,26)
InChIKeyIVBWHLPKQODCMI-UHFFFAOYSA-N
XLogP4.45
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1E)-1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The IUPAC name of (1E)-1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (CID 146618594) is (1E)-1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.
What is the SMILES notation for (1E)-1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The canonical SMILES for (1E)-1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is Cc1c(C(F)(F)F)nc2c(c1NC(=O)/N=S(/N)c1cc(C(C)(C)O)cs1)CCC2.
What is the InChIKey of (1E)-1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The InChIKey is IVBWHLPKQODCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2S2/c1-9-14(11-5-4-6-12(11)23-15(9)18(19,20)21)24-16(26)25-29(22)13-7-10(8-28-13)17(2,3)27/h7-8,27H,4-6H2,1-3H3,(H3,22,23,24,25,26).
What are the key properties of (1E)-1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
(1E)-1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea has a molecular weight of 446.52 g/mol, XLogP of 4.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is sourced from PubChem (CID 146618594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).